Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/104230/Gau-9507.inp" -scrdir="/scratch/webmo-13362/104230/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------ C8H8O3 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 O 9 B9 4 A8 5 D7 0 H 10 B10 9 A9 4 D8 0 H 8 B11 9 A10 4 D9 0 H 7 B12 6 A11 5 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 O 3 B15 4 A14 5 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.43964 B2 1.37442 B3 1.48026 B4 1.40905 B5 1.385 B6 1.40251 B7 1.3871 B8 1.41747 B9 1.35155 B10 0.97738 B11 1.08529 B12 1.08694 B13 1.08548 B14 1.08503 B15 1.21282 B16 1.09016 B17 1.0923 B18 1.0923 A1 115.65939 A2 113.14937 A3 116.18831 A4 121.51918 A5 119.08311 A6 120.67879 A7 118.85879 A8 124.47126 A9 108.22342 A10 117.79717 A11 120.01636 A12 120.56605 A13 121.13634 A14 125.62397 A15 105.51999 A16 110.26117 A17 110.26117 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 0. D9 180. D10 180. D11 180. D12 180. D13 0. D14 180. D15 -60.34226 D16 60.34226 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.439644 3 6 0 1.238881 0.000000 2.034796 4 6 0 1.174054 0.000000 3.513632 5 6 0 2.410017 0.000000 4.190255 6 6 0 2.478178 0.000000 5.573579 7 6 0 1.287537 0.000000 6.314802 8 6 0 0.056243 0.000000 5.676089 9 6 0 -0.022184 0.000000 4.274044 10 8 0 -1.265501 0.000000 3.744087 11 1 0 -1.182655 0.000000 2.770229 12 1 0 -0.874041 0.000000 6.235034 13 1 0 1.323340 0.000000 7.401155 14 1 0 3.440751 0.000000 6.075304 15 1 0 3.309999 0.000000 3.584188 16 8 0 2.254724 0.000000 1.372223 17 1 0 -1.050409 0.000000 -0.291699 18 1 0 0.507047 0.890474 -0.378264 19 1 0 0.507047 -0.890474 -0.378264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439644 0.000000 3 C 2.382272 1.374420 0.000000 4 C 3.704594 2.383240 1.480257 0.000000 5 C 4.833883 3.657054 2.453073 1.409051 0.000000 6 C 6.099684 4.819833 3.749513 2.438057 1.385002 7 C 6.444725 5.042313 4.280283 2.803468 2.402844 8 C 5.676368 4.236819 3.828531 2.434281 2.783515 9 C 4.274102 2.834487 2.569925 1.417467 2.433644 10 O 3.952174 2.629059 3.032096 2.450416 3.702499 11 H 3.012116 1.780205 2.530751 2.471179 3.863130 12 H 6.295998 4.874394 4.701748 3.405983 3.868612 13 H 7.518532 6.106623 5.367024 3.890388 3.389800 14 H 6.981983 5.773051 4.601515 3.420538 2.148446 15 H 4.878780 3.944003 2.586532 2.137110 1.085027 16 O 2.639465 2.255732 1.212823 2.398641 2.822308 17 H 1.090159 2.025069 3.263958 4.407809 5.662372 18 H 1.092303 2.086823 2.674207 4.047802 5.028480 19 H 1.092303 2.086823 2.674207 4.047802 5.028480 6 7 8 9 10 6 C 0.000000 7 C 1.402511 0.000000 8 C 2.424103 1.387098 0.000000 9 C 2.817907 2.424884 1.404237 0.000000 10 O 4.166794 3.623062 2.340863 1.351552 0.000000 11 H 4.610908 4.320399 3.158938 1.899514 0.977375 12 H 3.416854 2.163050 1.085287 2.138023 2.521519 13 H 2.161870 1.086943 2.140417 3.404300 4.480652 14 H 1.085484 2.166493 3.407972 3.903390 5.251989 15 H 2.156294 3.398029 3.868201 3.402843 4.578293 16 O 4.207294 5.036321 4.832865 3.688478 4.244728 17 H 6.844882 7.007984 6.069528 4.680091 4.041513 18 H 6.332672 6.797003 6.136071 4.766236 4.574784 19 H 6.332672 6.797003 6.136071 4.766236 4.574784 11 12 13 14 15 11 H 0.000000 12 H 3.478522 0.000000 13 H 5.265500 2.487634 0.000000 14 H 5.683257 4.317748 2.498262 0.000000 15 H 4.565793 4.953097 4.303028 2.494545 0.000000 16 O 3.710794 5.782395 6.100450 4.850322 2.450794 17 H 3.064782 6.529115 8.050757 7.791613 5.834008 18 H 3.682533 6.814401 7.872652 7.144796 4.934624 19 H 3.682533 6.814401 7.872652 7.144796 4.934624 16 17 18 19 16 O 0.000000 17 H 3.700343 0.000000 18 H 2.628978 1.796137 0.000000 19 H 2.628978 1.796137 1.780948 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616485 -2.227103 0.000000 2 8 0 -1.329111 -1.582710 0.000000 3 6 0 -1.351438 -0.208471 0.000000 4 6 0 0.000000 0.395495 0.000000 5 6 0 0.051833 1.803592 0.000000 6 6 0 1.258335 2.483727 0.000000 7 6 0 2.454097 1.750795 0.000000 8 6 0 2.434075 0.363842 0.000000 9 6 0 1.215427 -0.333853 0.000000 10 8 0 1.298039 -1.682878 0.000000 11 1 0 0.390103 -2.044699 0.000000 12 1 0 3.350301 -0.217860 0.000000 13 1 0 3.409522 2.269069 0.000000 14 1 0 1.276139 3.569065 0.000000 15 1 0 -0.892968 2.337104 0.000000 16 8 0 -2.398628 0.403356 0.000000 17 1 0 -2.407162 -3.296977 0.000000 18 1 0 -3.181698 -1.942999 0.890474 19 1 0 -3.181698 -1.942999 -0.890474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2555594 0.8265516 0.6072126 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 593.0031579222 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 5.93D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=207745569. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.351354197 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21114 -19.17512 -19.14183 -10.32528 -10.26420 Alpha occ. eigenvalues -- -10.25321 -10.20598 -10.20197 -10.19847 -10.19005 Alpha occ. eigenvalues -- -10.18882 -1.11280 -1.06180 -1.02181 -0.85686 Alpha occ. eigenvalues -- -0.77785 -0.74616 -0.72954 -0.64219 -0.60904 Alpha occ. eigenvalues -- -0.58856 -0.55051 -0.52132 -0.49311 -0.49246 Alpha occ. eigenvalues -- -0.47125 -0.45343 -0.43664 -0.42797 -0.42252 Alpha occ. eigenvalues -- -0.40091 -0.39452 -0.37654 -0.36702 -0.33861 Alpha occ. eigenvalues -- -0.33792 -0.31538 -0.28520 -0.25940 -0.22701 Alpha virt. eigenvalues -- -0.04543 0.00620 0.05515 0.09089 0.09714 Alpha virt. eigenvalues -- 0.11054 0.13576 0.15202 0.15997 0.16650 Alpha virt. eigenvalues -- 0.17501 0.18133 0.18707 0.23444 0.25223 Alpha virt. eigenvalues -- 0.27037 0.29692 0.32415 0.34304 0.37118 Alpha virt. eigenvalues -- 0.40142 0.48629 0.48948 0.50089 0.52055 Alpha virt. eigenvalues -- 0.52659 0.54063 0.56240 0.57087 0.58162 Alpha virt. eigenvalues -- 0.58611 0.59532 0.60298 0.60683 0.61500 Alpha virt. eigenvalues -- 0.64131 0.65643 0.67954 0.69960 0.70506 Alpha virt. eigenvalues -- 0.71701 0.77123 0.78979 0.82256 0.83166 Alpha virt. eigenvalues -- 0.83831 0.84125 0.85009 0.89232 0.90536 Alpha virt. eigenvalues -- 0.90681 0.92602 0.94642 0.95060 0.96707 Alpha virt. eigenvalues -- 0.98741 1.00125 1.03615 1.05233 1.07158 Alpha virt. eigenvalues -- 1.07576 1.09599 1.14124 1.16533 1.23759 Alpha virt. eigenvalues -- 1.26565 1.27956 1.29311 1.29562 1.30884 Alpha virt. eigenvalues -- 1.37565 1.38991 1.41048 1.43106 1.44100 Alpha virt. eigenvalues -- 1.47512 1.49266 1.49946 1.51085 1.63864 Alpha virt. eigenvalues -- 1.65538 1.68877 1.71524 1.75088 1.75389 Alpha virt. eigenvalues -- 1.77307 1.78913 1.84290 1.85173 1.88255 Alpha virt. eigenvalues -- 1.91008 1.93597 1.96621 1.97619 1.99300 Alpha virt. eigenvalues -- 2.01183 2.01843 2.05636 2.08749 2.09161 Alpha virt. eigenvalues -- 2.12652 2.13499 2.14100 2.23655 2.26064 Alpha virt. eigenvalues -- 2.26599 2.29295 2.30005 2.30696 2.38714 Alpha virt. eigenvalues -- 2.39400 2.45593 2.47479 2.54377 2.55670 Alpha virt. eigenvalues -- 2.60091 2.63137 2.64439 2.69432 2.70672 Alpha virt. eigenvalues -- 2.71814 2.78530 2.79972 2.83930 2.91934 Alpha virt. eigenvalues -- 2.97549 2.99671 3.11631 3.25225 3.43166 Alpha virt. eigenvalues -- 3.97562 4.00755 4.08805 4.11004 4.19202 Alpha virt. eigenvalues -- 4.25937 4.30191 4.40465 4.44534 4.54611 Alpha virt. eigenvalues -- 4.78837 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21114 -19.17512 -19.14183 -10.32528 -10.26420 1 1 C 1S 0.00002 0.00001 0.00001 -0.00001 -0.00006 2 2S 0.00016 0.00006 0.00006 -0.00009 -0.00012 3 2PX 0.00043 -0.00003 -0.00009 0.00013 0.00002 4 2PY 0.00016 0.00002 0.00006 0.00006 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00171 -0.00033 -0.00032 0.00047 0.00047 7 3PX -0.00083 -0.00004 -0.00005 0.00001 0.00007 8 3PY -0.00011 -0.00011 -0.00026 0.00042 0.00045 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00045 -0.00001 -0.00006 0.00006 -0.00001 11 4YY 0.00013 0.00002 0.00002 0.00008 0.00001 12 4ZZ 0.00005 0.00001 0.00000 0.00005 -0.00002 13 4XY 0.00024 0.00001 -0.00002 0.00016 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99258 0.00000 0.00010 0.00000 -0.00002 17 2S 0.02539 0.00006 0.00017 0.00043 -0.00008 18 2PX -0.00081 0.00000 0.00006 -0.00012 -0.00004 19 2PY 0.00038 0.00006 0.00002 -0.00003 -0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01541 -0.00039 -0.00131 -0.00117 0.00029 22 3PX 0.00075 0.00014 -0.00068 0.00135 0.00006 23 3PY 0.00076 -0.00050 -0.00051 -0.00143 0.00010 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00870 0.00003 0.00012 0.00015 -0.00007 26 4YY -0.00866 -0.00002 0.00005 -0.00070 -0.00007 27 4ZZ -0.00860 0.00004 0.00005 0.00048 -0.00011 28 4XY -0.00006 -0.00001 0.00006 0.00014 -0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00003 0.00001 -0.00003 0.99297 -0.00002 32 2S 0.00038 0.00003 0.00034 0.04839 -0.00029 33 2PX -0.00002 -0.00003 0.00007 -0.00062 0.00006 34 2PY -0.00038 -0.00005 -0.00007 -0.00062 0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00251 -0.00197 -0.00312 -0.00766 0.00527 37 3PX -0.00204 -0.00073 0.00459 -0.00640 0.00292 38 3PY 0.00298 -0.00153 -0.00348 -0.00049 0.00171 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00003 -0.00001 -0.00075 -0.00843 0.00011 41 4YY 0.00028 0.00005 -0.00029 -0.00841 0.00005 42 4ZZ 0.00002 0.00001 -0.00010 -0.00948 -0.00007 43 4XY -0.00004 -0.00003 0.00044 -0.00040 0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00003 0.00001 0.00000 0.00107 0.00377 47 2S -0.00006 0.00017 0.00001 -0.00027 -0.00049 48 2PX -0.00003 0.00009 0.00003 0.00026 -0.00050 49 2PY 0.00003 0.00006 -0.00011 0.00021 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00280 -0.00279 -0.00043 0.00594 0.01205 52 3PX 0.00066 -0.00423 -0.00099 -0.00188 0.01219 53 3PY -0.00211 -0.00068 0.00354 -0.00291 0.00292 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00003 -0.00006 -0.00008 -0.00039 -0.00035 56 4YY -0.00008 -0.00008 0.00007 -0.00035 -0.00036 57 4ZZ -0.00005 0.00002 -0.00001 -0.00020 -0.00026 58 4XY -0.00003 0.00005 0.00007 -0.00011 0.00008 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 -0.00001 0.00000 -0.00002 0.00007 62 2S 0.00001 -0.00005 0.00004 -0.00014 0.00023 63 2PX -0.00004 0.00002 0.00003 0.00009 -0.00004 64 2PY -0.00005 -0.00006 0.00003 0.00000 0.00014 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00108 0.00151 -0.00178 -0.00015 -0.00787 67 3PX 0.00059 0.00110 -0.00010 -0.00127 -0.00478 68 3PY 0.00001 -0.00051 0.00172 -0.00114 0.00216 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00003 -0.00001 0.00003 -0.00002 0.00004 71 4YY 0.00002 0.00004 -0.00009 0.00013 0.00003 72 4ZZ 0.00002 -0.00001 0.00001 -0.00007 0.00006 73 4XY 0.00001 -0.00003 0.00003 -0.00005 0.00005 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00001 0.00000 -0.00004 -0.00012 77 2S 0.00006 0.00006 0.00001 -0.00018 -0.00038 78 2PX 0.00001 0.00001 -0.00004 0.00002 -0.00002 79 2PY 0.00002 -0.00001 0.00001 0.00001 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00101 -0.00122 -0.00008 0.00224 0.00696 82 3PX 0.00015 0.00004 0.00058 -0.00070 -0.00043 83 3PY 0.00038 0.00065 -0.00034 -0.00111 -0.00406 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00002 -0.00002 -0.00001 0.00002 0.00003 86 4YY -0.00001 0.00001 0.00001 0.00001 -0.00003 87 4ZZ 0.00001 0.00002 0.00001 -0.00007 -0.00013 88 4XY -0.00001 0.00000 -0.00001 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00001 0.00001 0.00000 0.00001 0.00007 92 2S -0.00005 0.00001 -0.00001 0.00006 0.00023 93 2PX 0.00002 -0.00002 0.00002 0.00001 0.00003 94 2PY 0.00002 -0.00007 -0.00002 0.00003 0.00013 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00009 0.00138 0.00004 -0.00145 -0.00830 97 3PX -0.00050 -0.00046 0.00005 0.00087 0.00337 98 3PY 0.00002 -0.00030 -0.00040 0.00067 0.00258 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00001 -0.00001 0.00000 0.00003 101 4YY 0.00000 0.00004 0.00001 -0.00001 0.00005 102 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00005 103 4XY 0.00000 -0.00002 0.00001 0.00000 0.00003 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00001 0.00001 0.00001 -0.00005 0.00319 107 2S 0.00007 0.00017 0.00007 -0.00026 -0.00067 108 2PX 0.00001 0.00001 0.00001 0.00000 0.00023 109 2PY 0.00000 0.00001 0.00003 -0.00004 0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00121 -0.00144 -0.00062 0.00278 0.01283 112 3PX 0.00047 0.00151 0.00035 -0.00163 -0.00700 113 3PY 0.00078 -0.00131 -0.00045 0.00049 0.00412 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00001 -0.00010 -0.00002 0.00005 -0.00024 116 4YY -0.00002 -0.00007 0.00000 0.00000 -0.00040 117 4ZZ 0.00002 0.00002 0.00002 -0.00010 -0.00031 118 4XY -0.00003 -0.00001 -0.00001 0.00003 -0.00017 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 C 1S 0.00002 -0.00007 0.00000 -0.00002 0.99301 122 2S 0.00001 0.00005 -0.00005 0.00002 0.04949 123 2PX -0.00004 0.00006 -0.00011 0.00017 -0.00001 124 2PY -0.00009 -0.00042 -0.00001 0.00006 -0.00084 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00050 0.00164 0.00200 -0.00253 -0.02213 127 3PX 0.00223 -0.00165 -0.00077 -0.00065 0.00195 128 3PY -0.00074 0.00563 0.00064 -0.00121 -0.01401 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00002 -0.00001 0.00009 -0.00007 -0.00896 131 4YY 0.00015 -0.00009 0.00001 0.00007 -0.00822 132 4ZZ 0.00003 -0.00014 0.00002 -0.00005 -0.00924 133 4XY 0.00005 -0.00007 -0.00001 -0.00009 -0.00005 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 O 1S -0.00001 0.99263 -0.00001 -0.00001 0.00018 137 2S -0.00008 0.02543 -0.00001 -0.00003 0.00128 138 2PX 0.00002 -0.00085 -0.00001 0.00002 0.00004 139 2PY 0.00009 0.00050 0.00000 -0.00001 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00051 0.01540 0.00012 0.00004 -0.00762 142 3PX -0.00073 0.00007 0.00007 0.00000 -0.00007 143 3PY -0.00076 0.00133 0.00001 -0.00012 -0.00330 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00005 -0.00844 -0.00002 -0.00002 0.00081 146 4YY -0.00015 -0.00832 -0.00001 -0.00005 -0.00034 147 4ZZ -0.00004 -0.00839 0.00000 -0.00005 0.00097 148 4XY 0.00007 0.00004 -0.00001 0.00006 0.00002 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 H 1S -0.00031 0.00041 0.00005 -0.00008 0.00018 152 2S -0.00158 -0.00146 -0.00003 -0.00034 -0.00053 153 12 H 1S 0.00004 -0.00004 -0.00002 0.00003 0.00023 154 2S 0.00009 -0.00079 -0.00015 0.00046 0.00206 155 13 H 1S 0.00004 0.00001 0.00002 -0.00006 -0.00008 156 2S 0.00015 0.00005 0.00004 -0.00023 -0.00073 157 14 H 1S 0.00001 -0.00001 0.00004 0.00000 0.00011 158 2S -0.00007 -0.00015 0.00012 0.00032 0.00096 159 15 H 1S 0.00004 0.00004 0.00007 -0.00011 -0.00015 160 2S 0.00004 0.00035 -0.00054 -0.00010 -0.00128 161 16 O 1S 0.00000 -0.00001 0.99264 -0.00004 -0.00003 162 2S 0.00034 -0.00008 0.02526 0.00084 -0.00013 163 2PX 0.00001 -0.00001 0.00100 -0.00002 -0.00002 164 2PY 0.00003 -0.00001 -0.00062 -0.00007 0.00002 165 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S -0.00218 0.00062 0.01683 -0.00558 0.00052 167 3PX -0.00057 0.00026 0.00206 -0.00176 -0.00007 168 3PY 0.00003 0.00011 -0.00108 0.00205 -0.00027 169 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XX 0.00011 -0.00003 -0.00798 0.00030 -0.00009 171 4YY 0.00013 -0.00008 -0.00830 0.00025 -0.00004 172 4ZZ 0.00020 -0.00003 -0.00847 0.00069 -0.00011 173 4XY 0.00004 0.00000 -0.00031 0.00036 0.00000 174 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00011 -0.00002 -0.00001 0.00005 0.00001 177 2S 0.00022 0.00005 -0.00011 0.00003 0.00017 178 18 H 1S 0.00008 0.00002 0.00008 -0.00010 -0.00004 179 2S -0.00001 0.00003 0.00003 -0.00010 -0.00005 180 19 H 1S 0.00008 0.00002 0.00008 -0.00010 -0.00004 181 2S -0.00001 0.00003 0.00003 -0.00010 -0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -10.25321 -10.20598 -10.20197 -10.19847 -10.19005 1 1 C 1S 0.99294 -0.00002 0.00000 0.00000 0.00000 2 2S 0.04932 -0.00005 -0.00002 -0.00004 -0.00002 3 2PX 0.00089 0.00000 0.00000 0.00001 0.00002 4 2PY 0.00059 -0.00002 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01409 0.00028 0.00006 0.00018 0.00011 7 3PX 0.00010 -0.00005 0.00000 0.00007 0.00003 8 3PY -0.00090 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41 4YY 0.01768 42 4ZZ -0.02970 43 4XY 0.03132 44 4XZ 0.01691 45 4YZ 0.01689 46 4 C 1S 1.99185 47 2S 0.70042 48 2PX 0.71836 49 2PY 0.75734 50 2PZ 0.64362 51 3S 0.49254 52 3PX 0.08935 53 3PY 0.12048 54 3PZ 0.47167 55 4XX 0.00442 56 4YY 0.00207 57 4ZZ -0.02348 58 4XY 0.01319 59 4XZ 0.00379 60 4YZ 0.00523 61 5 C 1S 1.99193 62 2S 0.71466 63 2PX 0.77811 64 2PY 0.75206 65 2PZ 0.54048 66 3S 0.54075 67 3PX 0.20163 68 3PY 0.23765 69 3PZ 0.39904 70 4XX 0.01090 71 4YY 0.00279 72 4ZZ -0.02471 73 4XY 0.01221 74 4XZ 0.00350 75 4YZ 0.00594 76 6 C 1S 1.99186 77 2S 0.70549 78 2PX 0.75512 79 2PY 0.74973 80 2PZ 0.58671 81 3S 0.51500 82 3PX 0.16411 83 3PY 0.22074 84 3PZ 0.44395 85 4XX 0.00033 86 4YY 0.01504 87 4ZZ -0.02434 88 4XY 0.01103 89 4XZ 0.00538 90 4YZ 0.00211 91 7 C 1S 1.99193 92 2S 0.71522 93 2PX 0.75958 94 2PY 0.76464 95 2PZ 0.54126 96 3S 0.52473 97 3PX 0.21489 98 3PY 0.19179 99 3PZ 0.40862 100 4XX 0.01003 101 4YY 0.00240 102 4ZZ -0.02467 103 4XY 0.01339 104 4XZ 0.00309 105 4YZ 0.00617 106 8 C 1S 1.99184 107 2S 0.70634 108 2PX 0.74062 109 2PY 0.76342 110 2PZ 0.59649 111 3S 0.51561 112 3PX 0.20975 113 3PY 0.17826 114 3PZ 0.45037 115 4XX 0.00739 116 4YY 0.00382 117 4ZZ -0.02421 118 4XY 0.01425 119 4XZ 0.00275 120 4YZ 0.00457 121 9 C 1S 1.99216 122 2S 0.71837 123 2PX 0.79697 124 2PY 0.65171 125 2PZ 0.56217 126 3S 0.43134 127 3PX 0.13301 128 3PY 0.03320 129 3PZ 0.35363 130 4XX 0.00254 131 4YY 0.01106 132 4ZZ -0.02697 133 4XY 0.02165 134 4XZ 0.00673 135 4YZ 0.01666 136 10 O 1S 1.99215 137 2S 0.89638 138 2PX 0.98587 139 2PY 0.86002 140 2PZ 1.09376 141 3S 1.00834 142 3PX 0.58295 143 3PY 0.48208 144 3PZ 0.72608 145 4XX 0.01479 146 4YY 0.00872 147 4ZZ -0.01348 148 4XY 0.00730 149 4XZ 0.00154 150 4YZ 0.00455 151 11 H 1S 0.45478 152 2S 0.10649 153 12 H 1S 0.52920 154 2S 0.32558 155 13 H 1S 0.53317 156 2S 0.32865 157 14 H 1S 0.53233 158 2S 0.33345 159 15 H 1S 0.52757 160 2S 0.30757 161 16 O 1S 1.99239 162 2S 0.90188 163 2PX 0.96518 164 2PY 1.05272 165 2PZ 0.86009 166 3S 1.05245 167 3PX 0.48699 168 3PY 0.61116 169 3PZ 0.56866 170 4XX -0.00458 171 4YY -0.01089 172 4ZZ -0.01090 173 4XY 0.00851 174 4XZ 0.00778 175 4YZ 0.00288 176 17 H 1S 0.53199 177 2S 0.30074 178 18 H 1S 0.52805 179 2S 0.29151 180 19 H 1S 0.52805 181 2S 0.29151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889396 0.200278 -0.015632 0.006845 -0.000179 0.000001 2 O 0.200278 8.355126 0.190981 -0.072467 0.004316 -0.000047 3 C -0.015632 0.190981 4.403810 0.353189 -0.050365 0.006223 4 C 0.006845 -0.072467 0.353189 5.117459 0.486010 -0.027021 5 C -0.000179 0.004316 -0.050365 0.486010 4.987264 0.509607 6 C 0.000001 -0.000047 0.006223 -0.027021 0.509607 4.919375 7 C 0.000000 -0.000005 0.000355 -0.030701 -0.028119 0.521265 8 C 0.000005 0.000116 0.004198 -0.056061 -0.041589 -0.030745 9 C -0.000198 0.001158 -0.043284 0.398687 -0.026739 -0.040613 10 O 0.000565 -0.023289 -0.008977 -0.065412 0.004359 0.000143 11 H -0.001677 0.048330 0.002250 -0.009741 -0.000322 -0.000011 12 H 0.000000 0.000004 -0.000115 0.006586 0.000358 0.004607 13 H 0.000000 0.000000 0.000005 0.000453 0.004773 -0.042943 14 H 0.000000 0.000000 -0.000162 0.003514 -0.038284 0.361881 15 H -0.000026 0.000394 -0.009058 -0.042145 0.356076 -0.040314 16 O 0.006409 -0.087568 0.556183 -0.078088 -0.000234 0.000863 17 H 0.376369 -0.031987 0.004358 0.000069 0.000000 0.000000 18 H 0.377332 -0.030968 -0.004403 -0.000158 0.000000 0.000000 19 H 0.377332 -0.030968 -0.004403 -0.000158 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000005 -0.000198 0.000565 -0.001677 0.000000 2 O -0.000005 0.000116 0.001158 -0.023289 0.048330 0.000004 3 C 0.000355 0.004198 -0.043284 -0.008977 0.002250 -0.000115 4 C -0.030701 -0.056061 0.398687 -0.065412 -0.009741 0.006586 5 C -0.028119 -0.041589 -0.026739 0.004359 -0.000322 0.000358 6 C 0.521265 -0.030745 -0.040613 0.000143 -0.000011 0.004607 7 C 4.849228 0.546493 -0.017108 0.003147 -0.000179 -0.042851 8 C 0.546493 4.963653 0.518838 -0.060522 0.005781 0.347403 9 C -0.017108 0.518838 4.636031 0.322794 -0.024185 -0.033984 10 O 0.003147 -0.060522 0.322794 8.249402 0.229540 -0.000608 11 H -0.000179 0.005781 -0.024185 0.229540 0.311145 -0.000147 12 H -0.042851 0.347403 -0.033984 -0.000608 -0.000147 0.579900 13 H 0.359455 -0.040832 0.004716 -0.000063 0.000004 -0.006239 14 H -0.042376 0.004172 0.000856 0.000002 0.000000 -0.000154 15 H 0.004455 0.000443 0.004286 -0.000038 -0.000022 0.000015 16 O -0.000004 -0.000068 0.002969 -0.000009 0.000401 0.000000 17 H 0.000000 0.000000 -0.000050 0.000090 -0.000456 0.000000 18 H 0.000000 0.000000 0.000023 -0.000032 0.000277 0.000000 19 H 0.000000 0.000000 0.000023 -0.000032 0.000277 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000026 0.006409 0.376369 0.377332 2 O 0.000000 0.000000 0.000394 -0.087568 -0.031987 -0.030968 3 C 0.000005 -0.000162 -0.009058 0.556183 0.004358 -0.004403 4 C 0.000453 0.003514 -0.042145 -0.078088 0.000069 -0.000158 5 C 0.004773 -0.038284 0.356076 -0.000234 0.000000 0.000000 6 C -0.042943 0.361881 -0.040314 0.000863 0.000000 0.000000 7 C 0.359455 -0.042376 0.004455 -0.000004 0.000000 0.000000 8 C -0.040832 0.004172 0.000443 -0.000068 0.000000 0.000000 9 C 0.004716 0.000856 0.004286 0.002969 -0.000050 0.000023 10 O -0.000063 0.000002 -0.000038 -0.000009 0.000090 -0.000032 11 H 0.000004 0.000000 -0.000022 0.000401 -0.000456 0.000277 12 H -0.006239 -0.000154 0.000015 0.000000 0.000000 0.000000 13 H 0.587760 -0.005107 -0.000170 0.000000 0.000000 0.000000 14 H -0.005107 0.586302 -0.004866 -0.000001 0.000000 0.000000 15 H -0.000170 -0.004866 0.551198 0.014914 0.000000 -0.000003 16 O 0.000000 -0.000001 0.014914 8.056885 0.000791 0.005442 17 H 0.000000 0.000000 0.000000 0.000791 0.544714 -0.030585 18 H 0.000000 0.000000 -0.000003 0.005442 -0.030585 0.538495 19 H 0.000000 0.000000 -0.000003 0.005442 -0.030585 -0.035860 19 1 C 0.377332 2 O -0.030968 3 C -0.004403 4 C -0.000158 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000023 10 O -0.000032 11 H 0.000277 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H -0.000003 16 O 0.005442 17 H -0.030585 18 H -0.035860 19 H 0.538495 Mulliken charges: 1 1 C -0.216819 2 O -0.523403 3 C 0.614848 4 C 0.009139 5 C -0.166931 6 C -0.142271 7 C -0.123055 8 C -0.161285 9 C 0.295780 10 O -0.651062 11 H 0.438734 12 H 0.145224 13 H 0.138188 14 H 0.134223 15 H 0.164864 16 O -0.484328 17 H 0.167272 18 H 0.180440 19 H 0.180440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.311334 2 O -0.523403 3 C 0.614848 4 C 0.009139 5 C -0.002067 6 C -0.008048 7 C 0.015133 8 C -0.016061 9 C 0.295780 10 O -0.212328 16 O -0.484328 Electronic spatial extent (au): = 1798.0707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0999 Y= -1.1461 Z= 0.0000 Tot= 1.1504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6189 YY= -54.6730 ZZ= -64.2473 XY= 10.7860 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7725 YY= 5.1734 ZZ= -4.4009 XY= 10.7860 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7418 YYY= -15.0209 ZZZ= 0.0000 XYY= -17.2463 XXY= -15.3381 XXZ= 0.0000 XZZ= -10.6805 YZZ= -9.3450 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1219.4890 YYYY= -863.6897 ZZZZ= -66.4180 XXXY= -170.5869 XXXZ= 0.0000 YYYX= -197.0892 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -331.8092 XXZZ= -229.0221 YYZZ= -182.0496 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -88.7770 N-N= 5.930031579222D+02 E-N=-2.435076555662D+03 KE= 5.304640483757D+02 Symmetry A' KE= 5.090643583132D+02 Symmetry A" KE= 2.139969006254D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.211144 29.021896 2 O -19.175117 29.024032 3 O -19.141831 29.025279 4 O -10.325279 15.887290 5 O -10.264200 15.886020 6 O -10.253205 15.884355 7 O -10.205982 15.879869 8 O -10.201967 15.880327 9 O -10.198465 15.880384 10 O -10.190053 15.879586 11 O -10.188822 15.880649 12 O -1.112800 2.461567 13 O -1.061803 2.553203 14 O -1.021811 2.811638 15 O -0.856860 1.562497 16 O -0.777848 1.645141 17 O -0.746163 1.701065 18 O -0.729536 1.679326 19 O -0.642189 1.630367 20 O -0.609041 1.617267 21 O -0.588564 1.732027 22 O -0.550511 1.670405 23 O -0.521324 1.550893 24 O -0.493113 1.675737 25 O -0.492458 1.365287 26 O -0.471254 1.659878 27 O -0.453428 1.861958 28 O -0.436639 1.554728 29 O -0.427970 1.379077 30 O -0.422521 1.273580 31 O -0.400911 1.901798 32 O -0.394523 1.627601 33 O -0.376542 1.698647 34 O -0.367017 1.641968 35 O -0.338607 1.417578 36 O -0.337924 1.993182 37 O -0.315380 2.219520 38 O -0.285200 2.420123 39 O -0.259401 1.250247 40 O -0.227009 1.546032 41 V -0.045427 1.716083 42 V 0.006200 1.537960 43 V 0.055148 1.855666 44 V 0.090894 1.573361 45 V 0.097141 1.141027 46 V 0.110538 1.531590 47 V 0.135755 1.231773 48 V 0.152018 1.115747 49 V 0.159970 1.116472 50 V 0.166500 1.499788 51 V 0.175015 1.352749 52 V 0.181331 1.865198 53 V 0.187067 1.268766 54 V 0.234441 2.275568 55 V 0.252226 2.219117 56 V 0.270370 2.170096 57 V 0.296920 1.951026 58 V 0.324149 1.817627 59 V 0.343043 1.977022 60 V 0.371178 2.328722 61 V 0.401420 2.060542 62 V 0.486286 1.988250 63 V 0.489478 2.106325 64 V 0.500888 1.944086 65 V 0.520545 2.316324 66 V 0.526593 1.853629 67 V 0.540628 1.940081 68 V 0.562398 1.899409 69 V 0.570872 2.287195 70 V 0.581622 2.502421 71 V 0.586110 2.158114 72 V 0.595325 2.082204 73 V 0.602984 2.200418 74 V 0.606831 2.245000 75 V 0.614996 2.320140 76 V 0.641305 2.119006 77 V 0.656430 2.231317 78 V 0.679535 2.678722 79 V 0.699597 2.757569 80 V 0.705063 2.224433 81 V 0.717014 2.734636 82 V 0.771229 2.296468 83 V 0.789790 2.389537 84 V 0.822555 2.781374 85 V 0.831656 2.693750 86 V 0.838311 2.773006 87 V 0.841250 2.508943 88 V 0.850089 2.612954 89 V 0.892323 2.465113 90 V 0.905361 2.596229 91 V 0.906815 2.658701 92 V 0.926018 2.619570 93 V 0.946419 2.510045 94 V 0.950603 3.376001 95 V 0.967068 2.633088 96 V 0.987409 3.475715 97 V 1.001255 2.568338 98 V 1.036146 2.415877 99 V 1.052326 2.709754 100 V 1.071583 3.305253 101 V 1.075764 2.307106 102 V 1.095989 2.475634 103 V 1.141245 2.579269 104 V 1.165332 2.782473 105 V 1.237595 2.404110 106 V 1.265648 2.892683 107 V 1.279562 2.896555 108 V 1.293105 3.068240 109 V 1.295617 2.438726 110 V 1.308842 2.691245 111 V 1.375645 2.572793 112 V 1.389913 2.551708 113 V 1.410479 2.928928 114 V 1.431058 2.759264 115 V 1.440998 2.615745 116 V 1.475125 2.660124 117 V 1.492661 2.671427 118 V 1.499459 2.677907 119 V 1.510851 3.072073 120 V 1.638638 3.066406 121 V 1.655382 2.876503 122 V 1.688769 3.079418 123 V 1.715240 2.828847 124 V 1.750884 3.092091 125 V 1.753887 2.860459 126 V 1.773072 3.025953 127 V 1.789133 3.124147 128 V 1.842904 3.258956 129 V 1.851728 2.986238 130 V 1.882553 3.164751 131 V 1.910081 3.376477 132 V 1.935966 3.309646 133 V 1.966205 3.411335 134 V 1.976193 3.534261 135 V 1.992996 3.232014 136 V 2.011834 3.755905 137 V 2.018432 3.641590 138 V 2.056359 3.624636 139 V 2.087495 3.674191 140 V 2.091613 3.392592 141 V 2.126519 3.588497 142 V 2.134993 3.570520 143 V 2.140997 3.383949 144 V 2.236553 3.448802 145 V 2.260645 3.513597 146 V 2.265988 3.760761 147 V 2.292955 3.788629 148 V 2.300047 3.595763 149 V 2.306962 3.577688 150 V 2.387137 3.920839 151 V 2.394003 3.671770 152 V 2.455927 4.175002 153 V 2.474785 3.953845 154 V 2.543773 3.813023 155 V 2.556704 4.224064 156 V 2.600914 4.252395 157 V 2.631374 3.915137 158 V 2.644391 4.333073 159 V 2.694317 3.982157 160 V 2.706723 4.522203 161 V 2.718138 4.471309 162 V 2.785299 4.665466 163 V 2.799724 4.674091 164 V 2.839296 4.691402 165 V 2.919343 4.764520 166 V 2.975495 4.830577 167 V 2.996705 5.022526 168 V 3.116308 4.826290 169 V 3.252246 5.230296 170 V 3.431662 5.324353 171 V 3.975624 10.340231 172 V 4.007546 10.441247 173 V 4.088053 10.238233 174 V 4.110038 10.309121 175 V 4.192019 10.552260 176 V 4.259372 10.512120 177 V 4.301913 10.383109 178 V 4.404650 10.367498 179 V 4.445343 10.926392 180 V 4.546110 11.493364 181 V 4.788373 10.695666 Total kinetic energy from orbitals= 5.304640483757D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/104230/Gau-9508.EIn" output file "/scratch/webmo-13362/104230/Gau-9508.EOu" message file "/scratch/webmo-13362/104230/Gau-9508.EMs" fchk file "/scratch/webmo-13362/104230/Gau-9508.EFC" mat. el file "/scratch/webmo-13362/104230/Gau-9508.EUF" Writing Wrt12E file "/scratch/webmo-13362/104230/Gau-9508.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 16471 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H8O3 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.25318 2 C 1 s Val( 2s) 1.11491 -0.23608 3 C 1 s Ryd( 3s) 0.00133 1.13848 4 C 1 s Ryd( 4s) 0.00003 4.21076 5 C 1 px Val( 2p) 0.82642 -0.07328 6 C 1 px Ryd( 3p) 0.00276 0.52738 7 C 1 py Val( 2p) 1.11789 -0.10484 8 C 1 py Ryd( 3p) 0.00314 0.70689 9 C 1 pz Val( 2p) 1.24496 -0.11337 10 C 1 pz Ryd( 3p) 0.00030 0.57217 11 C 1 dxy Ryd( 3d) 0.00127 2.04232 12 C 1 dxz Ryd( 3d) 0.00182 2.08993 13 C 1 dyz Ryd( 3d) 0.00046 1.81484 14 C 1 dx2y2 Ryd( 3d) 0.00152 2.12049 15 C 1 dz2 Ryd( 3d) 0.00137 2.07743 16 O 2 s Cor( 1s) 2.00000 -19.21111 17 O 2 s Val( 2s) 1.62610 -0.75307 18 O 2 s Ryd( 3s) 0.00118 2.01779 19 O 2 s Ryd( 4s) 0.00009 3.84657 20 O 2 px Val( 2p) 1.62734 -0.34289 21 O 2 px Ryd( 3p) 0.00087 1.47548 22 O 2 py Val( 2p) 1.50331 -0.33140 23 O 2 py Ryd( 3p) 0.00134 1.32050 24 O 2 pz Val( 2p) 1.82201 -0.34067 25 O 2 pz Ryd( 3p) 0.00149 1.02787 26 O 2 dxy Ryd( 3d) 0.00116 2.21747 27 O 2 dxz Ryd( 3d) 0.00082 1.84742 28 O 2 dyz Ryd( 3d) 0.00095 1.90681 29 O 2 dx2y2 Ryd( 3d) 0.00215 2.45860 30 O 2 dz2 Ryd( 3d) 0.00116 2.12430 31 C 3 s Cor( 1s) 2.00000 -10.32525 32 C 3 s Val( 2s) 0.76996 -0.09689 33 C 3 s Ryd( 3s) 0.00346 1.49457 34 C 3 s Ryd( 4s) 0.00041 3.19198 35 C 3 px Val( 2p) 0.87573 0.02328 36 C 3 px Ryd( 3p) 0.01545 0.85357 37 C 3 py Val( 2p) 0.70507 0.01679 38 C 3 py Ryd( 3p) 0.01205 0.85783 39 C 3 pz Val( 2p) 0.79218 -0.13283 40 C 3 pz Ryd( 3p) 0.00074 0.58474 41 C 3 dxy Ryd( 3d) 0.00210 2.54509 42 C 3 dxz Ryd( 3d) 0.00193 2.05192 43 C 3 dyz Ryd( 3d) 0.00191 2.00509 44 C 3 dx2y2 Ryd( 3d) 0.00432 2.57705 45 C 3 dz2 Ryd( 3d) 0.00047 2.35965 46 C 4 s Cor( 1s) 2.00000 -10.20595 47 C 4 s Val( 2s) 0.91148 -0.08572 48 C 4 s Ryd( 3s) 0.00078 1.12724 49 C 4 s Ryd( 4s) 0.00008 4.23195 50 C 4 px Val( 2p) 1.09095 -0.04492 51 C 4 px Ryd( 3p) 0.00386 1.31047 52 C 4 py Val( 2p) 1.11092 -0.03862 53 C 4 py Ryd( 3p) 0.00524 1.12348 54 C 4 pz Val( 2p) 1.13424 -0.11843 55 C 4 pz Ryd( 3p) 0.00078 0.70957 56 C 4 dxy Ryd( 3d) 0.00097 2.47260 57 C 4 dxz Ryd( 3d) 0.00033 1.90140 58 C 4 dyz Ryd( 3d) 0.00049 1.91108 59 C 4 dx2y2 Ryd( 3d) 0.00064 2.50901 60 C 4 dz2 Ryd( 3d) 0.00053 2.34637 61 C 5 s Cor( 1s) 2.00000 -10.19844 62 C 5 s Val( 2s) 0.95782 -0.08563 63 C 5 s Ryd( 3s) 0.00059 1.24815 64 C 5 s Ryd( 4s) 0.00006 4.05717 65 C 5 px Val( 2p) 1.18328 -0.03777 66 C 5 px Ryd( 3p) 0.00519 1.10567 67 C 5 py Val( 2p) 1.07643 -0.00807 68 C 5 py Ryd( 3p) 0.00399 0.81636 69 C 5 pz Val( 2p) 0.93970 -0.10266 70 C 5 pz Ryd( 3p) 0.00053 0.62381 71 C 5 dxy Ryd( 3d) 0.00085 2.40680 72 C 5 dxz Ryd( 3d) 0.00046 1.83523 73 C 5 dyz Ryd( 3d) 0.00052 1.90535 74 C 5 dx2y2 Ryd( 3d) 0.00092 2.38087 75 C 5 dz2 Ryd( 3d) 0.00074 2.25819 76 C 6 s Cor( 1s) 2.00000 -10.18882 77 C 6 s Val( 2s) 0.96148 -0.08893 78 C 6 s Ryd( 3s) 0.00044 1.31511 79 C 6 s Ryd( 4s) 0.00006 3.98277 80 C 6 px Val( 2p) 1.05710 0.00332 81 C 6 px Ryd( 3p) 0.00377 0.69300 82 C 6 py Val( 2p) 1.20162 -0.04578 83 C 6 py Ryd( 3p) 0.00502 1.11725 84 C 6 pz Val( 2p) 1.04090 -0.10310 85 C 6 pz Ryd( 3p) 0.00095 0.62311 86 C 6 dxy Ryd( 3d) 0.00082 2.39071 87 C 6 dxz Ryd( 3d) 0.00046 1.94671 88 C 6 dyz Ryd( 3d) 0.00037 1.80165 89 C 6 dx2y2 Ryd( 3d) 0.00100 2.35323 90 C 6 dz2 Ryd( 3d) 0.00074 2.25906 91 C 7 s Cor( 1s) 2.00000 -10.20194 92 C 7 s Val( 2s) 0.96782 -0.09749 93 C 7 s Ryd( 3s) 0.00040 1.30397 94 C 7 s Ryd( 4s) 0.00006 3.97362 95 C 7 px Val( 2p) 1.16934 -0.04004 96 C 7 px Ryd( 3p) 0.00476 1.03033 97 C 7 py Val( 2p) 1.09198 -0.01042 98 C 7 py Ryd( 3p) 0.00396 0.78312 99 C 7 pz Val( 2p) 0.95448 -0.10546 100 C 7 pz Ryd( 3p) 0.00052 0.61841 101 C 7 dxy Ryd( 3d) 0.00097 2.35851 102 C 7 dxz Ryd( 3d) 0.00040 1.82112 103 C 7 dyz Ryd( 3d) 0.00062 1.91170 104 C 7 dx2y2 Ryd( 3d) 0.00088 2.37453 105 C 7 dz2 Ryd( 3d) 0.00075 2.24247 106 C 8 s Cor( 1s) 2.00000 -10.19004 107 C 8 s Val( 2s) 0.96659 -0.09587 108 C 8 s Ryd( 3s) 0.00064 1.21154 109 C 8 s Ryd( 4s) 0.00007 4.08404 110 C 8 px Val( 2p) 1.15383 -0.04100 111 C 8 px Ryd( 3p) 0.00433 0.99617 112 C 8 py Val( 2p) 1.10789 -0.01531 113 C 8 py Ryd( 3p) 0.00500 0.86313 114 C 8 pz Val( 2p) 1.04868 -0.10702 115 C 8 pz Ryd( 3p) 0.00094 0.62419 116 C 8 dxy Ryd( 3d) 0.00103 2.36993 117 C 8 dxz Ryd( 3d) 0.00041 1.83416 118 C 8 dyz Ryd( 3d) 0.00044 1.90491 119 C 8 dx2y2 Ryd( 3d) 0.00071 2.37744 120 C 8 dz2 Ryd( 3d) 0.00077 2.25939 121 C 9 s Cor( 1s) 2.00000 -10.26417 122 C 9 s Val( 2s) 0.83078 -0.07810 123 C 9 s Ryd( 3s) 0.00112 1.34908 124 C 9 s Ryd( 4s) 0.00014 3.91461 125 C 9 px Val( 2p) 1.07474 -0.01553 126 C 9 px Ryd( 3p) 0.00406 0.93743 127 C 9 py Val( 2p) 0.76991 0.00290 128 C 9 py Ryd( 3p) 0.00816 0.93971 129 C 9 pz Val( 2p) 0.93053 -0.11631 130 C 9 pz Ryd( 3p) 0.00041 0.64857 131 C 9 dxy Ryd( 3d) 0.00149 2.49018 132 C 9 dxz Ryd( 3d) 0.00063 1.91485 133 C 9 dyz Ryd( 3d) 0.00202 1.98306 134 C 9 dx2y2 Ryd( 3d) 0.00155 2.45250 135 C 9 dz2 Ryd( 3d) 0.00052 2.34907 136 O 10 s Cor( 1s) 2.00000 -19.17509 137 O 10 s Val( 2s) 1.65044 -0.72455 138 O 10 s Ryd( 3s) 0.00026 2.39089 139 O 10 s Ryd( 4s) 0.00007 3.47231 140 O 10 px Val( 2p) 1.70905 -0.32017 141 O 10 px Ryd( 3p) 0.00112 1.33812 142 O 10 py Val( 2p) 1.48139 -0.29547 143 O 10 py Ryd( 3p) 0.00182 1.20216 144 O 10 pz Val( 2p) 1.83380 -0.30841 145 O 10 pz Ryd( 3p) 0.00126 0.97007 146 O 10 dxy Ryd( 3d) 0.00182 2.17210 147 O 10 dxz Ryd( 3d) 0.00139 1.73725 148 O 10 dyz Ryd( 3d) 0.00130 1.93264 149 O 10 dx2y2 Ryd( 3d) 0.00359 2.50882 150 O 10 dz2 Ryd( 3d) 0.00193 2.17032 151 H 11 s Val( 1s) 0.48330 0.16118 152 H 11 s Ryd( 2s) 0.00243 0.71949 153 H 12 s Val( 1s) 0.74508 0.10868 154 H 12 s Ryd( 2s) 0.00109 0.59458 155 H 13 s Val( 1s) 0.75536 0.10153 156 H 13 s Ryd( 2s) 0.00077 0.57996 157 H 14 s Val( 1s) 0.75518 0.10673 158 H 14 s Ryd( 2s) 0.00070 0.58226 159 H 15 s Val( 1s) 0.73620 0.11995 160 H 15 s Ryd( 2s) 0.00137 0.62069 161 O 16 s Cor( 1s) 2.00000 -19.14166 162 O 16 s Val( 2s) 1.70112 -0.66809 163 O 16 s Ryd( 3s) 0.00025 2.07136 164 O 16 s Ryd( 4s) 0.00007 3.66676 165 O 16 px Val( 2p) 1.64803 -0.27669 166 O 16 px Ryd( 3p) 0.00041 1.35216 167 O 16 py Val( 2p) 1.76755 -0.26474 168 O 16 py Ryd( 3p) 0.00125 1.24651 169 O 16 pz Val( 2p) 1.45794 -0.24809 170 O 16 pz Ryd( 3p) 0.00063 1.03170 171 O 16 dxy Ryd( 3d) 0.00414 2.36126 172 O 16 dxz Ryd( 3d) 0.00309 1.94812 173 O 16 dyz Ryd( 3d) 0.00117 1.86193 174 O 16 dx2y2 Ryd( 3d) 0.00410 2.22291 175 O 16 dz2 Ryd( 3d) 0.00128 2.08253 176 H 17 s Val( 1s) 0.77459 0.07333 177 H 17 s Ryd( 2s) 0.00056 0.59801 178 H 18 s Val( 1s) 0.77258 0.07716 179 H 18 s Ryd( 2s) 0.00132 0.62991 180 H 19 s Val( 1s) 0.77258 0.07716 181 H 19 s Ryd( 2s) 0.00132 0.62991 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.31816 2.00000 4.30418 0.01399 6.31816 O 2 -0.58998 2.00000 6.57876 0.01122 8.58998 C 3 0.81422 2.00000 3.14294 0.04285 5.18578 C 4 -0.26129 2.00000 4.24760 0.01369 6.26129 C 5 -0.17109 2.00000 4.15723 0.01386 6.17109 C 6 -0.27473 2.00000 4.26110 0.01364 6.27473 C 7 -0.19693 2.00000 4.18362 0.01331 6.19693 C 8 -0.29133 2.00000 4.27699 0.01434 6.29133 C 9 0.37395 2.00000 3.60596 0.02010 5.62605 O 10 -0.68923 2.00000 6.67467 0.01456 8.68923 H 11 0.51427 0.00000 0.48330 0.00243 0.48573 H 12 0.25383 0.00000 0.74508 0.00109 0.74617 H 13 0.24388 0.00000 0.75536 0.00077 0.75612 H 14 0.24411 0.00000 0.75518 0.00070 0.75589 H 15 0.26243 0.00000 0.73620 0.00137 0.73757 O 16 -0.59102 2.00000 6.57464 0.01638 8.59102 H 17 0.22485 0.00000 0.77459 0.00056 0.77515 H 18 0.22611 0.00000 0.77258 0.00132 0.77389 H 19 0.22611 0.00000 0.77258 0.00132 0.77389 ==================================================================== * Total * 0.00000 21.99998 57.80253 0.19749 80.00000 Natural Population --------------------------------------------------------- Core 21.99998 ( 99.9999% of 22) Valence 57.80253 ( 99.6595% of 58) Natural Minimal Basis 79.80251 ( 99.7531% of 80) Natural Rydberg Basis 0.19749 ( 0.2469% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.19)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.63)2p( 4.95)3d( 0.01) C 3 [core]2s( 0.77)2p( 2.37)3p( 0.03)3d( 0.01) C 4 [core]2s( 0.91)2p( 3.34)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.20)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.30)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.22)3p( 0.01) C 8 [core]2s( 0.97)2p( 3.31)3p( 0.01) C 9 [core]2s( 0.83)2p( 2.78)3p( 0.01)3d( 0.01) O 10 [core]2s( 1.65)2p( 5.02)3d( 0.01) H 11 1s( 0.48) H 12 1s( 0.75) H 13 1s( 0.76) H 14 1s( 0.76) H 15 1s( 0.74) O 16 [core]2s( 1.70)2p( 4.87)3d( 0.01) H 17 1s( 0.77) H 18 1s( 0.77) H 19 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 74.97165 5.02835 11 19 0 10 7 7 2 2 1.89 74.97165 5.02835 11 19 0 10 7 7 3 2 1.88 74.97165 5.02835 11 19 0 10 7 7 4 2 1.87 75.79265 4.20735 11 20 0 9 6 6 5 2 1.85 75.79265 4.20735 11 20 0 9 6 6 6 2 1.83 76.31055 3.68945 11 20 0 9 4 5 7 2 1.82 76.31055 3.68945 11 20 0 9 3 5 8 2 1.69 77.61119 2.38881 11 22 0 7 1 5 9 2 1.64 77.61119 2.38881 11 22 0 7 1 5 10 2 1.62 78.10279 1.89721 11 23 0 6 0 5 11 2 1.59 78.10279 1.89721 11 23 0 6 0 5 12 2 1.56 78.10279 1.89721 11 23 0 6 0 5 13 2 1.54 77.65739 2.34261 11 22 0 7 0 6 14 2 1.49 77.65739 2.34261 11 22 0 7 0 6 15 2 1.46 77.13383 2.86617 11 21 0 8 0 6 16 2 1.44 77.13383 2.86617 11 21 0 8 0 6 17 2 1.43 76.53670 3.46330 11 20 0 9 0 6 18 2 1.62 78.10279 1.89721 11 23 0 6 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99998 (100.000% of 22) Valence Lewis 56.10281 ( 96.729% of 58) ================== ============================= Total Lewis 78.10279 ( 97.628% of 80) ----------------------------------------------------- Valence non-Lewis 1.77343 ( 2.217% of 80) Rydberg non-Lewis 0.12378 ( 0.155% of 80) ================== ============================= Total non-Lewis 1.89721 ( 2.372% of 80) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) O 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) O 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.94002) LP ( 1) O 2 s( 39.47%)p 1.53( 60.49%)d 0.00( 0.04%) 0.0000 0.6283 0.0055 0.0008 0.6553 -0.0097 -0.4188 0.0016 0.0000 0.0000 0.0183 0.0000 0.0000 -0.0051 0.0058 13. (1.82356) LP ( 2) O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0035 0.0000 -0.0193 0.0215 0.0000 0.0000 14. (1.97519) LP ( 1) O 10 s( 41.90%)p 1.38( 58.01%)d 0.00( 0.08%) 0.0000 0.6473 0.0037 0.0009 0.6303 -0.0071 -0.4276 0.0030 0.0000 0.0000 0.0249 0.0000 0.0000 -0.0102 0.0111 15. (1.83643) LP ( 2) O 10 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0077 0.0000 -0.0273 0.0251 0.0000 0.0000 16. (1.97700) LP ( 1) O 16 s( 58.34%)p 0.71( 41.61%)d 0.00( 0.05%) 0.0000 0.7638 0.0048 -0.0007 -0.5611 -0.0003 0.3182 -0.0013 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0098 0.0123 17. (1.83350) LP ( 2) O 16 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0048 -0.0002 0.0001 0.4977 0.0047 0.8660 0.0098 0.0000 0.0000 0.0231 0.0000 0.0000 0.0410 0.0006 18. (1.99206) BD ( 1) C 1- O 2 ( 30.23%) 0.5498* C 1 s( 18.94%)p 4.27( 80.81%)d 0.01( 0.24%) 0.0000 0.4339 -0.0334 0.0011 0.7879 0.0498 0.4299 -0.0066 0.0000 0.0000 0.0353 0.0000 0.0000 0.0238 -0.0253 ( 69.77%) 0.8353* O 2 s( 28.35%)p 2.52( 71.54%)d 0.00( 0.10%) 0.0000 0.5323 -0.0121 -0.0014 -0.7542 0.0101 -0.3821 -0.0218 0.0000 0.0000 0.0090 0.0000 0.0000 0.0244 -0.0191 19. (1.99191) BD ( 1) C 1- H 17 ( 61.34%) 0.7832* C 1 s( 26.44%)p 2.78( 73.45%)d 0.00( 0.10%) 0.0000 0.5142 -0.0044 0.0005 0.1753 -0.0013 -0.8389 0.0100 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0243 -0.0149 ( 38.66%) 0.6218* H 17 s(100.00%) 1.0000 0.0009 20. (1.99570) BD ( 1) C 1- H 18 ( 61.70%) 0.7855* C 1 s( 27.35%)p 2.65( 72.55%)d 0.00( 0.09%) 0.0000 0.5229 0.0094 -0.0004 -0.4140 -0.0061 0.2336 -0.0124 0.7067 -0.0044 -0.0075 -0.0211 0.0116 0.0036 0.0169 ( 38.30%) 0.6188* H 18 s(100.00%) 1.0000 0.0031 21. (1.99570) BD ( 1) C 1- H 19 ( 61.70%) 0.7855* C 1 s( 27.35%)p 2.65( 72.55%)d 0.00( 0.09%) 0.0000 0.5229 0.0094 -0.0004 -0.4140 -0.0061 0.2336 -0.0124 -0.7067 0.0044 -0.0075 0.0211 -0.0116 0.0036 0.0169 ( 38.30%) 0.6188* H 19 s(100.00%) 1.0000 0.0031 22. (1.99281) BD ( 1) O 2- C 3 ( 69.86%) 0.8358* O 2 s( 32.14%)p 2.11( 67.74%)d 0.00( 0.12%) 0.0000 0.5669 -0.0016 0.0009 -0.0173 0.0043 0.8228 0.0055 0.0000 0.0000 -0.0112 0.0000 0.0000 -0.0270 -0.0196 ( 30.14%) 0.5490* C 3 s( 25.88%)p 2.86( 73.88%)d 0.01( 0.25%) 0.0000 0.5085 -0.0087 0.0093 -0.0661 0.0130 -0.8563 -0.0318 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0457 -0.0201 23. (1.97530) BD ( 1) C 3- C 4 ( 48.00%) 0.6928* C 3 s( 39.99%)p 1.50( 59.95%)d 0.00( 0.06%) 0.0000 0.6318 0.0258 -0.0064 0.7047 -0.0253 0.3196 -0.0127 0.0000 0.0000 0.0126 0.0000 0.0000 0.0204 -0.0055 ( 52.00%) 0.7211* C 4 s( 30.37%)p 2.29( 69.57%)d 0.00( 0.06%) 0.0000 0.5510 0.0042 0.0021 -0.7450 0.0035 -0.3750 0.0052 0.0000 0.0000 0.0162 0.0000 0.0000 0.0117 -0.0137 24. (1.99640) BD ( 1) C 3- O 16 ( 34.34%) 0.5860* C 3 s( 34.07%)p 1.93( 65.77%)d 0.00( 0.16%) 0.0000 0.5829 -0.0298 0.0048 -0.7036 -0.0559 0.3981 0.0324 0.0000 0.0000 -0.0307 0.0000 0.0000 0.0206 -0.0150 ( 65.66%) 0.8103* O 16 s( 41.63%)p 1.39( 58.05%)d 0.01( 0.33%) 0.0000 0.6451 -0.0090 0.0014 0.6589 -0.0090 -0.3823 0.0069 0.0000 0.0000 -0.0444 0.0000 0.0000 0.0242 -0.0272 25. (1.98576) BD ( 2) C 3- O 16 ( 30.49%) 0.5522* C 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0247 0.0000 -0.0439 0.0256 0.0000 0.0000 ( 69.51%) 0.8337* O 16 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0104 0.0000 0.0464 -0.0284 0.0000 0.0000 26. (1.96934) BD ( 1) C 4- C 5 ( 51.77%) 0.7195* C 4 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0000 0.5904 -0.0075 -0.0009 0.0308 -0.0105 0.8062 0.0079 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0149 -0.0136 ( 48.23%) 0.6945* C 5 s( 34.26%)p 1.92( 65.67%)d 0.00( 0.07%) 0.0000 0.5853 -0.0057 0.0026 -0.0360 -0.0197 -0.8093 -0.0050 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0201 -0.0164 27. (1.97840) BD ( 1) C 4- C 9 ( 51.15%) 0.7152* C 4 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.05%) 0.0000 0.5892 -0.0017 -0.0010 0.6657 -0.0064 -0.4571 -0.0107 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0056 -0.0143 ( 48.85%) 0.6989* C 9 s( 37.39%)p 1.67( 62.56%)d 0.00( 0.05%) 0.0000 0.6114 0.0099 -0.0020 -0.7125 0.0061 0.3431 -0.0104 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0126 -0.0114 28. (1.62590) BD ( 2) C 4- C 9 ( 58.59%) 0.7654* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0030 0.0000 0.0096 -0.0052 0.0000 0.0000 ( 41.41%) 0.6435* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0044 0.0000 -0.0137 0.0181 0.0000 0.0000 29. (1.98037) BD ( 1) C 5- C 6 ( 50.33%) 0.7095* C 5 s( 36.50%)p 1.74( 63.44%)d 0.00( 0.06%) 0.0000 0.6041 -0.0119 0.0002 0.6839 -0.0043 0.4064 0.0377 0.0000 0.0000 0.0149 0.0000 0.0000 0.0118 -0.0154 ( 49.67%) 0.7047* C 6 s( 35.54%)p 1.81( 64.39%)d 0.00( 0.07%) 0.0000 0.5961 -0.0086 0.0007 -0.7099 -0.0296 -0.3724 0.0214 0.0000 0.0000 0.0183 0.0000 0.0000 0.0082 -0.0161 30. (1.69189) BD ( 2) C 5- C 6 ( 46.38%) 0.6810* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0092 0.0000 0.0228 0.0017 0.0000 0.0000 ( 53.62%) 0.7323* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0172 0.0000 -0.0096 -0.0183 0.0000 0.0000 31. (1.98049) BD ( 1) C 5- H 15 ( 63.29%) 0.7955* C 5 s( 29.15%)p 2.43( 70.77%)d 0.00( 0.07%) 0.0000 0.5397 0.0139 -0.0022 -0.7274 0.0135 0.4224 -0.0019 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0121 -0.0158 ( 36.71%) 0.6059* H 15 s(100.00%) 1.0000 0.0027 32. (1.98113) BD ( 1) C 6- C 7 ( 49.80%) 0.7057* C 6 s( 34.80%)p 1.87( 65.13%)d 0.00( 0.06%) 0.0000 0.5899 -0.0079 0.0005 0.7023 0.0306 -0.3958 0.0210 0.0000 0.0000 -0.0185 0.0000 0.0000 0.0070 -0.0158 ( 50.20%) 0.7085* C 7 s( 35.45%)p 1.82( 64.49%)d 0.00( 0.06%) 0.0000 0.5953 -0.0074 0.0008 -0.6710 0.0050 0.4396 0.0369 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0101 -0.0157 33. (1.98319) BD ( 1) C 6- H 14 ( 62.31%) 0.7894* C 6 s( 29.57%)p 2.38( 70.36%)d 0.00( 0.07%) 0.0000 0.5436 0.0135 -0.0009 0.0163 -0.0005 0.8386 -0.0097 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0218 -0.0157 ( 37.69%) 0.6139* H 14 s(100.00%) 1.0000 0.0010 34. (1.97914) BD ( 1) C 7- C 8 ( 49.79%) 0.7056* C 7 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 0.5972 -0.0074 0.0011 0.0047 0.0333 -0.8008 -0.0148 0.0000 0.0000 0.0025 0.0000 0.0000 -0.0196 -0.0160 ( 50.21%) 0.7086* C 8 s( 36.41%)p 1.75( 63.53%)d 0.00( 0.06%) 0.0000 0.6033 -0.0121 0.0006 0.0316 0.0342 0.7955 0.0171 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0187 -0.0156 35. (1.69978) BD ( 2) C 7- C 8 ( 46.62%) 0.6828* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0153 0.0000 -0.0097 -0.0209 0.0000 0.0000 ( 53.38%) 0.7306* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0145 0.0000 -0.0133 0.0170 0.0000 0.0000 36. (1.98316) BD ( 1) C 7- H 13 ( 62.29%) 0.7893* C 7 s( 28.80%)p 2.47( 71.12%)d 0.00( 0.08%) 0.0000 0.5365 0.0124 -0.0015 0.7402 -0.0114 0.4039 -0.0062 0.0000 0.0000 0.0188 0.0000 0.0000 0.0126 -0.0159 ( 37.71%) 0.6141* H 13 s(100.00%) 1.0000 0.0012 37. (1.97666) BD ( 1) C 8- C 9 ( 49.30%) 0.7022* C 8 s( 34.08%)p 1.93( 65.85%)d 0.00( 0.07%) 0.0000 0.5838 -0.0058 0.0019 -0.6969 0.0027 -0.4145 -0.0321 0.0000 0.0000 0.0172 0.0000 0.0000 0.0115 -0.0169 ( 50.70%) 0.7120* C 9 s( 36.56%)p 1.73( 63.40%)d 0.00( 0.05%) 0.0000 0.6046 0.0039 -0.0001 0.7007 0.0069 0.3764 -0.0346 0.0000 0.0000 0.0152 0.0000 0.0000 0.0115 -0.0105 38. (1.97985) BD ( 1) C 8- H 12 ( 62.74%) 0.7921* C 8 s( 29.44%)p 2.39( 70.50%)d 0.00( 0.07%) 0.0000 0.5424 0.0141 -0.0023 0.7152 -0.0070 -0.4396 0.0093 0.0000 0.0000 -0.0194 0.0000 0.0000 0.0078 -0.0157 ( 37.26%) 0.6104* H 12 s(100.00%) 1.0000 0.0016 39. (1.99473) BD ( 1) C 9- O 10 ( 33.52%) 0.5790* C 9 s( 25.79%)p 2.87( 74.03%)d 0.01( 0.17%) 0.0000 0.5073 -0.0237 0.0041 0.0219 0.0182 -0.8589 -0.0429 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0361 -0.0208 ( 66.48%) 0.8153* O 10 s( 33.80%)p 1.95( 66.04%)d 0.00( 0.16%) 0.0000 0.5813 0.0008 0.0024 -0.0460 0.0035 0.8113 0.0059 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0284 -0.0233 40. (1.98746) BD ( 1) O 10- H 11 ( 77.16%) 0.8784* O 10 s( 24.25%)p 3.11( 75.53%)d 0.01( 0.22%) 0.0000 0.4924 -0.0078 -0.0033 -0.7731 0.0010 -0.3956 -0.0328 0.0000 0.0000 0.0081 0.0000 0.0000 0.0386 -0.0251 ( 22.84%) 0.4779* H 11 s(100.00%) 0.9999 0.0159 ---------------- non-Lewis ---------------------------------------------------- 41. (0.01702) BD*( 1) C 1- O 2 ( 69.77%) 0.8353* C 1 s( 18.94%)p 4.27( 80.81%)d 0.01( 0.24%) 0.0000 0.4339 -0.0334 0.0011 0.7879 0.0498 0.4299 -0.0066 0.0000 0.0000 0.0353 0.0000 0.0000 0.0238 -0.0253 ( 30.23%) -0.5498* O 2 s( 28.35%)p 2.52( 71.54%)d 0.00( 0.10%) 0.0000 0.5323 -0.0121 -0.0014 -0.7542 0.0101 -0.3821 -0.0218 0.0000 0.0000 0.0090 0.0000 0.0000 0.0244 -0.0191 42. (0.00733) BD*( 1) C 1- H 17 ( 38.66%) 0.6218* C 1 s( 26.44%)p 2.78( 73.45%)d 0.00( 0.10%) 0.0000 -0.5142 0.0044 -0.0005 -0.1753 0.0013 0.8389 -0.0100 0.0000 0.0000 0.0144 0.0000 0.0000 0.0243 0.0149 ( 61.34%) -0.7832* H 17 s(100.00%) -1.0000 -0.0009 43. (0.01340) BD*( 1) C 1- H 18 ( 38.30%) 0.6188* C 1 s( 27.35%)p 2.65( 72.55%)d 0.00( 0.09%) 0.0000 -0.5229 -0.0094 0.0004 0.4140 0.0061 -0.2336 0.0124 -0.7067 0.0044 0.0075 0.0211 -0.0116 -0.0036 -0.0169 ( 61.70%) -0.7855* H 18 s(100.00%) -1.0000 -0.0031 44. (0.01340) BD*( 1) C 1- H 19 ( 38.30%) 0.6188* C 1 s( 27.35%)p 2.65( 72.55%)d 0.00( 0.09%) 0.0000 -0.5229 -0.0094 0.0004 0.4140 0.0061 -0.2336 0.0124 0.7067 -0.0044 0.0075 -0.0211 0.0116 -0.0036 -0.0169 ( 61.70%) -0.7855* H 19 s(100.00%) -1.0000 -0.0031 45. (0.11473) BD*( 1) O 2- C 3 ( 30.14%) 0.5490* O 2 s( 32.14%)p 2.11( 67.74%)d 0.00( 0.12%) 0.0000 -0.5669 0.0016 -0.0009 0.0173 -0.0043 -0.8228 -0.0055 0.0000 0.0000 0.0112 0.0000 0.0000 0.0270 0.0196 ( 69.86%) -0.8358* C 3 s( 25.88%)p 2.86( 73.88%)d 0.01( 0.25%) 0.0000 -0.5085 0.0087 -0.0093 0.0661 -0.0130 0.8563 0.0318 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0457 0.0201 46. (0.06190) BD*( 1) C 3- C 4 ( 52.00%) 0.7211* C 3 s( 39.99%)p 1.50( 59.95%)d 0.00( 0.06%) 0.0000 0.6318 0.0258 -0.0064 0.7047 -0.0253 0.3196 -0.0127 0.0000 0.0000 0.0126 0.0000 0.0000 0.0204 -0.0055 ( 48.00%) -0.6928* C 4 s( 30.37%)p 2.29( 69.57%)d 0.00( 0.06%) 0.0000 0.5510 0.0042 0.0021 -0.7450 0.0035 -0.3750 0.0052 0.0000 0.0000 0.0162 0.0000 0.0000 0.0117 -0.0137 47. (0.01541) BD*( 1) C 3- O 16 ( 65.66%) 0.8103* C 3 s( 34.07%)p 1.93( 65.77%)d 0.00( 0.16%) 0.0000 0.5829 -0.0298 0.0048 -0.7036 -0.0559 0.3981 0.0324 0.0000 0.0000 -0.0307 0.0000 0.0000 0.0206 -0.0150 ( 34.34%) -0.5860* O 16 s( 41.63%)p 1.39( 58.05%)d 0.01( 0.33%) 0.0000 0.6451 -0.0090 0.0014 0.6589 -0.0090 -0.3823 0.0069 0.0000 0.0000 -0.0444 0.0000 0.0000 0.0242 -0.0272 48. (0.26852) BD*( 2) C 3- O 16 ( 69.51%) 0.8337* C 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0247 0.0000 -0.0439 0.0256 0.0000 0.0000 ( 30.49%) -0.5522* O 16 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0104 0.0000 0.0464 -0.0284 0.0000 0.0000 49. (0.01876) BD*( 1) C 4- C 5 ( 48.23%) 0.6945* C 4 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0000 -0.5904 0.0075 0.0009 -0.0308 0.0105 -0.8062 -0.0079 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0149 0.0136 ( 51.77%) -0.7195* C 5 s( 34.26%)p 1.92( 65.67%)d 0.00( 0.07%) 0.0000 -0.5853 0.0057 -0.0026 0.0360 0.0197 0.8093 0.0050 0.0000 0.0000 0.0007 0.0000 0.0000 0.0201 0.0164 50. (0.03644) BD*( 1) C 4- C 9 ( 48.85%) 0.6989* C 4 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.05%) 0.0000 -0.5892 0.0017 0.0010 -0.6657 0.0064 0.4571 0.0107 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0056 0.0143 ( 51.15%) -0.7152* C 9 s( 37.39%)p 1.67( 62.56%)d 0.00( 0.05%) 0.0000 -0.6114 -0.0099 0.0020 0.7125 -0.0061 -0.3431 0.0104 0.0000 0.0000 0.0152 0.0000 0.0000 -0.0126 0.0114 51. (0.43863) BD*( 2) C 4- C 9 ( 41.41%) 0.6435* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0030 0.0000 -0.0096 0.0052 0.0000 0.0000 ( 58.59%) -0.7654* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0044 0.0000 0.0137 -0.0181 0.0000 0.0000 52. (0.01356) BD*( 1) C 5- C 6 ( 49.67%) 0.7047* C 5 s( 36.50%)p 1.74( 63.44%)d 0.00( 0.06%) 0.0000 0.6041 -0.0119 0.0002 0.6839 -0.0043 0.4064 0.0377 0.0000 0.0000 0.0149 0.0000 0.0000 0.0118 -0.0154 ( 50.33%) -0.7095* C 6 s( 35.54%)p 1.81( 64.39%)d 0.00( 0.07%) 0.0000 0.5961 -0.0086 0.0007 -0.7099 -0.0296 -0.3724 0.0214 0.0000 0.0000 0.0183 0.0000 0.0000 0.0082 -0.0161 53. (0.28962) BD*( 2) C 5- C 6 ( 53.62%) 0.7323* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0092 0.0000 0.0228 0.0017 0.0000 0.0000 ( 46.38%) -0.6810* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0172 0.0000 -0.0096 -0.0183 0.0000 0.0000 54. (0.01445) BD*( 1) C 5- H 15 ( 36.71%) 0.6059* C 5 s( 29.15%)p 2.43( 70.77%)d 0.00( 0.07%) 0.0000 -0.5397 -0.0139 0.0022 0.7274 -0.0135 -0.4224 0.0019 0.0000 0.0000 0.0183 0.0000 0.0000 -0.0121 0.0158 ( 63.29%) -0.7955* H 15 s(100.00%) -1.0000 -0.0027 55. (0.01548) BD*( 1) C 6- C 7 ( 50.20%) 0.7085* C 6 s( 34.80%)p 1.87( 65.13%)d 0.00( 0.06%) 0.0000 -0.5899 0.0079 -0.0005 -0.7023 -0.0306 0.3958 -0.0210 0.0000 0.0000 0.0185 0.0000 0.0000 -0.0070 0.0158 ( 49.80%) -0.7057* C 7 s( 35.45%)p 1.82( 64.49%)d 0.00( 0.06%) 0.0000 -0.5953 0.0074 -0.0008 0.6710 -0.0050 -0.4396 -0.0369 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0101 0.0157 56. (0.01236) BD*( 1) C 6- H 14 ( 37.69%) 0.6139* C 6 s( 29.57%)p 2.38( 70.36%)d 0.00( 0.07%) 0.0000 -0.5436 -0.0135 0.0009 -0.0163 0.0005 -0.8386 0.0097 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0218 0.0157 ( 62.31%) -0.7894* H 14 s(100.00%) -1.0000 -0.0010 57. (0.01279) BD*( 1) C 7- C 8 ( 50.21%) 0.7086* C 7 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 -0.5972 0.0074 -0.0011 -0.0047 -0.0333 0.8008 0.0148 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0196 0.0160 ( 49.79%) -0.7056* C 8 s( 36.41%)p 1.75( 63.53%)d 0.00( 0.06%) 0.0000 -0.6033 0.0121 -0.0006 -0.0316 -0.0342 -0.7955 -0.0171 0.0000 0.0000 0.0025 0.0000 0.0000 0.0187 0.0156 58. (0.30447) BD*( 2) C 7- C 8 ( 53.38%) 0.7306* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0153 0.0000 -0.0097 -0.0209 0.0000 0.0000 ( 46.62%) -0.6828* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0145 0.0000 -0.0133 0.0170 0.0000 0.0000 59. (0.01213) BD*( 1) C 7- H 13 ( 37.71%) 0.6141* C 7 s( 28.80%)p 2.47( 71.12%)d 0.00( 0.08%) 0.0000 -0.5365 -0.0124 0.0015 -0.7402 0.0114 -0.4039 0.0062 0.0000 0.0000 -0.0188 0.0000 0.0000 -0.0126 0.0159 ( 62.29%) -0.7893* H 13 s(100.00%) -1.0000 -0.0012 60. (0.02330) BD*( 1) C 8- C 9 ( 50.70%) 0.7120* C 8 s( 34.08%)p 1.93( 65.85%)d 0.00( 0.07%) 0.0000 -0.5838 0.0058 -0.0019 0.6969 -0.0027 0.4145 0.0321 0.0000 0.0000 -0.0172 0.0000 0.0000 -0.0115 0.0169 ( 49.30%) -0.7022* C 9 s( 36.56%)p 1.73( 63.40%)d 0.00( 0.05%) 0.0000 -0.6046 -0.0039 0.0001 -0.7007 -0.0069 -0.3764 0.0346 0.0000 0.0000 -0.0152 0.0000 0.0000 -0.0115 0.0105 61. (0.01189) BD*( 1) C 8- H 12 ( 37.26%) 0.6104* C 8 s( 29.44%)p 2.39( 70.50%)d 0.00( 0.07%) 0.0000 -0.5424 -0.0141 0.0023 -0.7152 0.0070 0.4396 -0.0093 0.0000 0.0000 0.0194 0.0000 0.0000 -0.0078 0.0157 ( 62.74%) -0.7921* H 12 s(100.00%) -1.0000 -0.0016 62. (0.01997) BD*( 1) C 9- O 10 ( 66.48%) 0.8153* C 9 s( 25.79%)p 2.87( 74.03%)d 0.01( 0.17%) 0.0000 0.5073 -0.0237 0.0041 0.0219 0.0182 -0.8589 -0.0429 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0361 -0.0208 ( 33.52%) -0.5790* O 10 s( 33.80%)p 1.95( 66.04%)d 0.00( 0.16%) 0.0000 0.5813 0.0008 0.0024 -0.0460 0.0035 0.8113 0.0059 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0284 -0.0233 63. (0.03785) BD*( 1) O 10- H 11 ( 22.84%) 0.4779* O 10 s( 24.25%)p 3.11( 75.53%)d 0.01( 0.22%) 0.0000 -0.4924 0.0078 0.0033 0.7731 -0.0010 0.3956 0.0328 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0386 0.0251 ( 77.16%) -0.8784* H 11 s(100.00%) -0.9999 -0.0159 64. (0.00319) RY ( 1) C 1 s( 11.65%)p 6.90( 80.41%)d 0.68( 7.94%) 0.0000 -0.0037 0.3410 0.0139 0.0341 -0.2323 -0.0093 -0.8654 0.0000 0.0000 -0.2095 0.0000 0.0000 0.1841 0.0400 65. (0.00141) RY ( 2) C 1 s( 4.80%)p19.42( 93.22%)d 0.41( 1.98%) 0.0000 0.0181 0.1837 0.1181 0.0479 -0.8949 0.0266 0.3583 0.0000 0.0000 -0.1322 0.0000 0.0000 0.0445 0.0184 66. (0.00111) RY ( 3) C 1 s( 0.00%)p 1.00( 15.70%)d 5.37( 84.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.3956 0.0000 0.8701 0.2932 0.0000 0.0000 67. (0.00047) RY ( 4) C 1 s( 7.55%)p 1.24( 9.39%)d11.00( 83.06%) 0.0000 0.0005 0.2748 -0.0062 -0.0067 0.1885 -0.0299 0.2396 0.0000 0.0000 0.0651 0.0000 0.0000 0.8935 0.1674 68. (0.00015) RY ( 5) C 1 s( 45.34%)p 0.00( 0.17%)d 1.20( 54.49%) 0.0000 0.0050 0.6687 -0.0789 0.0034 0.0248 -0.0034 0.0319 0.0000 0.0000 0.6873 0.0000 0.0000 -0.2693 -0.0044 69. (0.00010) RY ( 6) C 1 s( 0.00%)p 1.00( 81.25%)d 0.23( 18.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.9014 0.0000 -0.4291 0.0578 0.0000 0.0000 70. (0.00001) RY ( 7) C 1 s( 42.05%)p 0.03( 1.33%)d 1.35( 56.62%) 71. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 3.16%)d30.67( 96.84%) 72. (0.00000) RY ( 9) C 1 s( 27.06%)p 0.44( 11.87%)d 2.26( 61.07%) 73. (0.00000) RY (10) C 1 s( 61.45%)p 0.07( 4.13%)d 0.56( 34.42%) 74. (0.00166) RY ( 1) O 2 s( 45.30%)p 0.95( 43.26%)d 0.25( 11.44%) 0.0000 0.0126 0.6710 0.0509 -0.0203 -0.4648 -0.0029 0.4649 0.0000 0.0000 -0.2534 0.0000 0.0000 0.1879 0.1218 75. (0.00157) RY ( 2) O 2 s( 0.00%)p 1.00( 93.28%)d 0.07( 6.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.9658 0.0000 -0.2589 0.0118 0.0000 0.0000 76. (0.00061) RY ( 3) O 2 s( 35.54%)p 1.28( 45.65%)d 0.53( 18.81%) 0.0000 -0.0061 0.5084 -0.3113 -0.0074 -0.2066 0.0022 -0.6432 0.0000 0.0000 0.2202 0.0000 0.0000 -0.3726 0.0282 77. (0.00031) RY ( 4) O 2 s( 21.30%)p 2.55( 54.27%)d 1.15( 24.43%) 0.0000 0.0005 0.4578 0.0581 -0.0027 0.7049 0.0081 0.2138 0.0000 0.0000 0.4640 0.0000 0.0000 0.1009 0.1369 78. (0.00015) RY ( 5) O 2 s( 4.06%)p 3.68( 14.95%)d19.95( 80.99%) 0.0000 0.0026 -0.1082 0.1700 -0.0306 -0.0587 -0.0238 0.3802 0.0000 0.0000 0.0879 0.0000 0.0000 -0.8372 0.3183 79. (0.00014) RY ( 6) O 2 s( 0.00%)p 1.00( 1.15%)d86.12( 98.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.1066 0.0000 0.4385 0.8923 0.0000 0.0000 80. (0.00006) RY ( 7) O 2 s( 12.00%)p 1.91( 22.92%)d 5.43( 65.08%) 81. (0.00002) RY ( 8) O 2 s( 33.49%)p 0.00( 0.05%)d 1.98( 66.46%) 82. (0.00001) RY ( 9) O 2 s( 0.00%)p 1.00( 5.65%)d16.69( 94.35%) 83. (0.00001) RY (10) O 2 s( 48.34%)p 0.40( 19.13%)d 0.67( 32.54%) 84. (0.01946) RY ( 1) C 3 s( 6.02%)p15.54( 93.59%)d 0.07( 0.39%) 0.0000 0.0277 0.2407 0.0388 -0.0424 0.7235 0.0559 -0.6383 0.0000 0.0000 -0.0191 0.0000 0.0000 -0.0550 -0.0232 85. (0.00772) RY ( 2) C 3 s( 6.88%)p 8.35( 57.47%)d 5.18( 35.65%) 0.0000 0.0264 0.2606 -0.0136 -0.0089 0.4807 -0.0334 0.5852 0.0000 0.0000 0.1193 0.0000 0.0000 0.5816 0.0634 86. (0.00344) RY ( 3) C 3 s( 3.20%)p 9.19( 29.44%)d21.02( 67.35%) 0.0000 0.0088 0.1577 0.0843 0.0197 0.2830 0.0276 0.4617 0.0000 0.0000 -0.4826 0.0000 0.0000 -0.6549 -0.1086 87. (0.00321) RY ( 4) C 3 s( 0.00%)p 1.00( 2.63%)d37.07( 97.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0521 -0.1535 0.0000 -0.6799 0.7152 0.0000 0.0000 88. (0.00115) RY ( 5) C 3 s( 0.00%)p 1.00( 11.42%)d 7.76( 88.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.3374 0.0000 0.6441 0.6862 0.0000 0.0000 89. (0.00085) RY ( 6) C 3 s( 7.74%)p 1.20( 9.26%)d10.72( 83.00%) 0.0000 -0.0177 0.2771 -0.0182 0.0117 -0.2389 -0.0343 -0.1848 0.0000 0.0000 -0.8075 0.0000 0.0000 0.4215 0.0184 90. (0.00052) RY ( 7) C 3 s( 79.16%)p 0.13( 9.94%)d 0.14( 10.90%) 0.0000 -0.0087 0.7977 0.3939 -0.0309 -0.3127 -0.0024 -0.0243 0.0000 0.0000 0.2991 0.0000 0.0000 -0.1189 -0.0735 91. (0.00029) RY ( 8) C 3 s( 0.00%)p 1.00( 86.21%)d 0.16( 13.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.9284 0.0000 -0.3477 -0.1305 0.0000 0.0000 92. (0.00025) RY ( 9) C 3 s( 90.19%)p 0.01( 0.68%)d 0.10( 9.13%) 0.0000 -0.0083 -0.3655 0.8765 0.0245 0.0787 0.0044 0.0002 0.0000 0.0000 -0.0879 0.0000 0.0000 0.1640 -0.2380 93. (0.00001) RY (10) C 3 s( 6.86%)p 0.00( 0.03%)d13.57( 93.11%) 94. (0.00519) RY ( 1) C 4 s( 0.36%)p99.99( 97.31%)d 6.41( 2.33%) 0.0000 0.0001 0.0592 0.0115 0.0149 0.1696 -0.0055 0.9716 0.0000 0.0000 0.0989 0.0000 0.0000 0.1157 -0.0115 95. (0.00406) RY ( 2) C 4 s( 1.39%)p66.83( 92.70%)d 4.26( 5.91%) 0.0000 -0.0072 0.1169 -0.0123 -0.0101 -0.9448 -0.0071 0.1847 0.0000 0.0000 -0.2418 0.0000 0.0000 -0.0155 0.0203 96. (0.00083) RY ( 3) C 4 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.8728 0.0000 -0.3484 0.3416 0.0000 0.0000 97. (0.00069) RY ( 4) C 4 s( 86.80%)p 0.01( 0.56%)d 0.15( 12.64%) 0.0000 0.0050 0.9308 -0.0399 0.0091 0.0361 0.0025 -0.0649 0.0000 0.0000 0.2788 0.0000 0.0000 -0.2141 0.0526 98. (0.00058) RY ( 5) C 4 s( 0.00%)p 1.00( 20.93%)d 3.78( 79.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 -0.4575 0.0000 -0.3406 0.8214 0.0000 0.0000 99. (0.00022) RY ( 6) C 4 s( 0.00%)p 1.00( 2.89%)d33.62( 97.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.1699 0.0000 0.8732 0.4568 0.0000 0.0000 100. (0.00016) RY ( 7) C 4 s( 7.51%)p 0.20( 1.51%)d12.11( 90.98%) 0.0000 -0.0009 0.2148 -0.1702 0.0037 -0.0033 0.0205 -0.1210 0.0000 0.0000 -0.0315 0.0000 0.0000 0.9527 -0.0331 101. (0.00009) RY ( 8) C 4 s( 60.23%)p 0.05( 2.75%)d 0.61( 37.02%) 102. (0.00005) RY ( 9) C 4 s( 36.93%)p 0.14( 5.24%)d 1.57( 57.82%) 103. (0.00000) RY (10) C 4 s( 6.83%)p 0.00( 0.03%)d13.64( 93.14%) 104. (0.00511) RY ( 1) C 5 s( 0.02%)p99.99( 95.47%)d99.99( 4.51%) 0.0000 -0.0107 -0.0029 0.0108 -0.0231 -0.9395 0.0169 0.2668 0.0000 0.0000 0.1835 0.0000 0.0000 -0.1062 0.0118 105. (0.00262) RY ( 2) C 5 s( 0.07%)p99.99( 96.96%)d40.99( 2.97%) 0.0000 -0.0146 0.0155 0.0165 -0.0231 0.2956 -0.0191 0.9388 0.0000 0.0000 0.0499 0.0000 0.0000 -0.1626 0.0273 106. (0.00087) RY ( 3) C 5 s( 0.00%)p 1.00( 24.39%)d 3.10( 75.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.4936 0.0000 0.4100 0.7668 0.0000 0.0000 107. (0.00038) RY ( 4) C 5 s( 0.00%)p 1.00( 68.03%)d 0.47( 31.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.8248 0.0000 0.5003 0.2633 0.0000 0.0000 108. (0.00021) RY ( 5) C 5 s( 88.43%)p 0.00( 0.35%)d 0.13( 11.22%) 0.0000 0.0071 0.8940 0.2916 0.0209 -0.0187 0.0036 -0.0519 0.0000 0.0000 -0.1769 0.0000 0.0000 -0.2570 0.1217 109. (0.00010) RY ( 6) C 5 s( 12.21%)p 0.15( 1.81%)d 7.04( 85.98%) 110. (0.00003) RY ( 7) C 5 s( 70.04%)p 0.03( 2.05%)d 0.40( 27.91%) 111. (0.00003) RY ( 8) C 5 s( 23.77%)p 0.15( 3.48%)d 3.06( 72.76%) 112. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 7.63%)d12.10( 92.37%) 113. (0.00000) RY (10) C 5 s( 5.53%)p 0.00( 0.01%)d17.08( 94.46%) 114. (0.00463) RY ( 1) C 6 s( 0.04%)p99.99( 92.72%)d99.99( 7.24%) 0.0000 0.0177 0.0052 -0.0095 0.0003 -0.0198 -0.0301 -0.9622 0.0000 0.0000 0.0122 0.0000 0.0000 -0.2676 -0.0255 115. (0.00208) RY ( 2) C 6 s( 0.24%)p99.99( 98.34%)d 5.82( 1.42%) 0.0000 0.0005 0.0491 -0.0052 -0.0392 0.9907 0.0000 -0.0195 0.0000 0.0000 0.1189 0.0000 0.0000 0.0028 0.0040 116. (0.00062) RY ( 3) C 6 s( 0.00%)p 1.00( 80.99%)d 0.23( 19.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 0.8998 0.0000 0.3357 -0.2781 0.0000 0.0000 117. (0.00050) RY ( 4) C 6 s( 0.00%)p 1.00( 10.54%)d 8.49( 89.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 -0.3246 0.0000 0.9418 0.0869 0.0000 0.0000 118. (0.00011) RY ( 5) C 6 s( 3.58%)p 0.43( 1.53%)d26.51( 94.89%) 0.0000 -0.0007 0.0811 0.1709 0.0303 -0.1185 -0.0024 0.0177 0.0000 0.0000 0.9740 0.0000 0.0000 -0.0141 -0.0044 119. (0.00009) RY ( 6) C 6 s( 95.47%)p 0.00( 0.11%)d 0.05( 4.42%) 120. (0.00004) RY ( 7) C 6 s( 93.05%)p 0.01( 0.48%)d 0.07( 6.47%) 121. (0.00000) RY ( 8) C 6 s( 4.14%)p 1.27( 5.27%)d21.90( 90.60%) 122. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 8.51%)d10.75( 91.49%) 123. (0.00000) RY (10) C 6 s( 3.56%)p 0.47( 1.68%)d26.62( 94.76%) 124. (0.00448) RY ( 1) C 7 s( 0.12%)p99.99( 92.04%)d64.02( 7.83%) 0.0000 -0.0172 0.0252 0.0172 0.0287 0.8533 0.0169 0.4372 0.0000 0.0000 -0.2340 0.0000 0.0000 -0.1506 0.0296 125. (0.00208) RY ( 2) C 7 s( 0.01%)p99.99( 98.69%)d92.49( 1.30%) 0.0000 -0.0006 0.0090 -0.0077 0.0195 -0.4564 -0.0334 0.8815 0.0000 0.0000 0.0501 0.0000 0.0000 -0.1018 0.0115 126. (0.00081) RY ( 3) C 7 s( 0.00%)p 1.00( 1.57%)d62.90( 98.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.1242 0.0000 -0.4914 0.8619 0.0000 0.0000 127. (0.00029) RY ( 4) C 7 s( 0.00%)p 1.00( 86.88%)d 0.15( 13.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.9321 0.0000 -0.2400 -0.2712 0.0000 0.0000 128. (0.00012) RY ( 5) C 7 s( 22.94%)p 0.05( 1.04%)d 3.31( 76.02%) 0.0000 0.0008 0.3891 0.2793 -0.0182 0.0446 0.0196 -0.0879 0.0000 0.0000 0.5135 0.0000 0.0000 -0.7046 0.0033 129. (0.00011) RY ( 6) C 7 s( 75.93%)p 0.00( 0.29%)d 0.31( 23.78%) 0.0000 0.0026 0.7651 0.4170 -0.0057 -0.0231 -0.0189 0.0449 0.0000 0.0000 -0.1755 0.0000 0.0000 0.4527 0.0454 130. (0.00004) RY ( 7) C 7 s( 93.79%)p 0.00( 0.44%)d 0.06( 5.77%) 131. (0.00001) RY ( 8) C 7 s( 1.00%)p 3.35( 3.34%)d95.94( 95.66%) 132. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 11.61%)d 7.62( 88.39%) 133. (0.00000) RY (10) C 7 s( 6.30%)p 0.68( 4.27%)d14.20( 89.43%) 134. (0.00474) RY ( 1) C 8 s( 0.08%)p99.99( 94.86%)d59.54( 5.05%) 0.0000 -0.0128 -0.0059 0.0255 0.0313 0.6065 -0.0025 -0.7614 0.0000 0.0000 0.2034 0.0000 0.0000 -0.0935 0.0215 135. (0.00263) RY ( 2) C 8 s( 0.11%)p99.99( 97.05%)d25.35( 2.83%) 0.0000 -0.0109 0.0312 0.0052 -0.0106 0.7522 -0.0348 0.6351 0.0000 0.0000 0.1588 0.0000 0.0000 0.0540 0.0141 136. (0.00063) RY ( 3) C 8 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.9870 0.0000 -0.1261 0.0989 0.0000 0.0000 137. (0.00048) RY ( 4) C 8 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0257 0.0000 0.4839 0.8747 0.0000 0.0000 138. (0.00025) RY ( 5) C 8 s( 93.99%)p 0.00( 0.34%)d 0.06( 5.68%) 0.0000 0.0035 0.9304 0.2723 -0.0086 -0.0379 0.0196 -0.0385 0.0000 0.0000 0.0687 0.0000 0.0000 0.2281 -0.0017 139. (0.00010) RY ( 6) C 8 s( 7.19%)p 0.25( 1.81%)d12.66( 91.00%) 140. (0.00004) RY ( 7) C 8 s( 91.83%)p 0.00( 0.05%)d 0.09( 8.12%) 141. (0.00003) RY ( 8) C 8 s( 0.00%)p 1.00( 2.54%)d38.37( 97.46%) 142. (0.00001) RY ( 9) C 8 s( 3.98%)p 1.39( 5.52%)d22.74( 90.50%) 143. (0.00000) RY (10) C 8 s( 2.90%)p 0.17( 0.49%)d33.31( 96.61%) 144. (0.00677) RY ( 1) C 9 s( 2.63%)p36.23( 95.13%)d 0.86( 2.25%) 0.0000 0.0497 0.1385 0.0679 0.0184 -0.4862 -0.0216 0.8450 0.0000 0.0000 -0.1159 0.0000 0.0000 -0.0947 -0.0087 145. (0.00307) RY ( 2) C 9 s( 0.50%)p99.99( 87.22%)d24.75( 12.28%) 0.0000 -0.0047 0.0696 0.0098 -0.0123 -0.8302 -0.0113 -0.4275 0.0000 0.0000 0.2842 0.0000 0.0000 0.2033 0.0274 146. (0.00226) RY ( 3) C 9 s( 0.00%)p 1.00( 5.40%)d17.51( 94.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 0.2317 0.0000 -0.1304 0.9638 0.0000 0.0000 147. (0.00135) RY ( 4) C 9 s( 35.01%)p 0.07( 2.32%)d 1.79( 62.67%) 0.0000 -0.0030 0.5895 0.0506 0.0153 -0.0023 -0.0266 -0.1491 0.0000 0.0000 -0.6753 0.0000 0.0000 0.4063 0.0753 148. (0.00082) RY ( 5) C 9 s( 0.00%)p 1.00( 3.83%)d25.11( 96.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 -0.1955 0.0000 0.9644 0.1776 0.0000 0.0000 149. (0.00044) RY ( 6) C 9 s( 10.39%)p 1.26( 13.07%)d 7.37( 76.55%) 0.0000 0.0170 0.3214 -0.0165 -0.0062 0.2597 -0.0380 0.2484 0.0000 0.0000 0.6065 0.0000 0.0000 0.5961 0.2056 150. (0.00020) RY ( 7) C 9 s( 0.00%)p 1.00( 90.82%)d 0.10( 9.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.9529 0.0000 0.2295 -0.1979 0.0000 0.0000 151. (0.00013) RY ( 8) C 9 s( 74.42%)p 0.00( 0.37%)d 0.34( 25.21%) 0.0000 0.0006 -0.5425 0.6707 0.0017 -0.0093 -0.0024 0.0601 0.0000 0.0000 -0.1590 0.0000 0.0000 0.4725 -0.0602 152. (0.00006) RY ( 9) C 9 s( 73.85%)p 0.02( 1.71%)d 0.33( 24.44%) 153. (0.00000) RY (10) C 9 s( 3.48%)p 0.06( 0.20%)d27.70( 96.32%) 154. (0.00129) RY ( 1) O 10 s( 0.00%)p 1.00( 89.15%)d 0.12( 10.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.9442 0.0000 0.0486 0.3258 0.0000 0.0000 155. (0.00121) RY ( 2) O 10 s( 4.44%)p19.41( 86.13%)d 2.13( 9.43%) 0.0000 0.0045 0.2100 -0.0152 -0.0091 -0.9077 -0.0055 0.1932 0.0000 0.0000 -0.3031 0.0000 0.0000 0.0241 0.0428 156. (0.00014) RY ( 3) O 10 s( 87.19%)p 0.09( 8.05%)d 0.05( 4.76%) 0.0000 0.0010 0.7934 -0.4923 -0.0055 0.1801 -0.0051 -0.2192 0.0000 0.0000 -0.1053 0.0000 0.0000 -0.1693 0.0884 157. (0.00008) RY ( 4) O 10 s( 5.59%)p15.66( 87.52%)d 1.23( 6.89%) 158. (0.00002) RY ( 5) O 10 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 159. (0.00002) RY ( 6) O 10 s( 34.10%)p 0.02( 0.70%)d 1.91( 65.20%) 160. (0.00002) RY ( 7) O 10 s( 18.97%)p 0.93( 17.60%)d 3.34( 63.43%) 161. (0.00001) RY ( 8) O 10 s( 48.27%)p 0.01( 0.24%)d 1.07( 51.49%) 162. (0.00000) RY ( 9) O 10 s( 0.00%)p 1.00( 10.83%)d 8.23( 89.17%) 163. (0.00000) RY (10) O 10 s( 1.50%)p 0.11( 0.16%)d65.46( 98.33%) 164. (0.00255) RY ( 1) H 11 s(100.00%) -0.0159 0.9999 165. (0.00109) RY ( 1) H 12 s(100.00%) -0.0016 1.0000 166. (0.00077) RY ( 1) H 13 s(100.00%) -0.0012 1.0000 167. (0.00070) RY ( 1) H 14 s(100.00%) -0.0010 1.0000 168. (0.00137) RY ( 1) H 15 s(100.00%) -0.0027 1.0000 169. (0.00124) RY ( 1) O 16 s( 4.99%)p18.99( 94.78%)d 0.05( 0.23%) 0.0000 0.0021 0.1847 0.1256 0.0116 -0.3709 0.0053 -0.9000 0.0000 0.0000 0.0340 0.0000 0.0000 -0.0138 0.0310 170. (0.00064) RY ( 2) O 16 s( 0.00%)p 1.00( 97.52%)d 0.03( 2.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9873 0.0000 -0.1320 0.0859 0.0000 0.0000 171. (0.00010) RY ( 3) O 16 s( 4.75%)p18.98( 90.15%)d 1.07( 5.10%) 0.0000 -0.0110 0.0343 0.2150 -0.0187 -0.8685 0.0104 0.3831 0.0000 0.0000 -0.1658 0.0000 0.0000 0.1113 -0.1055 172. (0.00008) RY ( 4) O 16 s( 85.42%)p 0.02( 1.44%)d 0.15( 13.14%) 173. (0.00005) RY ( 5) O 16 s( 34.69%)p 0.07( 2.34%)d 1.81( 62.96%) 174. (0.00004) RY ( 6) O 16 s( 59.43%)p 0.06( 3.84%)d 0.62( 36.73%) 175. (0.00003) RY ( 7) O 16 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 176. (0.00000) RY ( 8) O 16 s( 4.94%)p 0.41( 2.03%)d18.83( 93.03%) 177. (0.00000) RY ( 9) O 16 s( 5.81%)p 1.03( 5.99%)d15.18( 88.20%) 178. (0.00000) RY (10) O 16 s( 0.00%)p 1.00( 2.75%)d35.32( 97.25%) 179. (0.00056) RY ( 1) H 17 s(100.00%) -0.0009 1.0000 180. (0.00132) RY ( 1) H 18 s(100.00%) -0.0031 1.0000 181. (0.00132) RY ( 1) H 19 s(100.00%) -0.0031 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) O 2 -- -- 90.0 328.3 -- -- -- -- 13. LP ( 2) O 2 -- -- 179.7 129.4 -- -- -- -- 14. LP ( 1) O 10 -- -- 90.0 327.8 -- -- -- -- 15. LP ( 2) O 10 -- -- 179.5 142.4 -- -- -- -- 16. LP ( 1) O 16 -- -- 90.0 150.5 -- -- -- -- 17. LP ( 2) O 16 -- -- 90.0 59.6 -- -- -- -- 20. BD ( 1) C 1- H 18 35.4 153.3 34.2 151.7 1.5 -- -- -- 21. BD ( 1) C 1- H 19 144.6 153.3 145.8 151.7 1.5 -- -- -- 22. BD ( 1) O 2- C 3 90.0 90.9 -- -- -- 90.0 267.1 3.9 23. BD ( 1) C 3- C 4 90.0 24.1 -- -- -- 90.0 206.2 2.2 25. BD ( 2) C 3- O 16 90.0 149.7 178.0 149.1 88.0 179.4 328.5 89.4 27. BD ( 1) C 4- C 9 90.0 329.0 90.0 325.5 3.6 90.0 153.1 4.1 28. BD ( 2) C 4- C 9 90.0 329.0 0.4 325.8 89.6 0.9 128.4 89.2 29. BD ( 1) C 5- C 6 90.0 29.4 90.0 31.0 1.5 90.0 207.8 1.7 30. BD ( 2) C 5- C 6 90.0 29.4 179.2 14.0 89.2 179.3 233.9 89.4 32. BD ( 1) C 6- C 7 90.0 328.5 90.0 330.5 2.0 90.0 146.6 1.9 34. BD ( 1) C 7- C 8 90.0 269.2 90.0 270.6 1.4 90.0 87.7 1.5 35. BD ( 2) C 7- C 8 90.0 269.2 179.2 254.5 89.2 0.7 121.1 89.4 37. BD ( 1) C 8- C 9 90.0 209.8 -- -- -- 90.0 27.2 2.6 39. BD ( 1) C 9- O 10 90.0 273.5 90.0 272.2 1.3 -- -- -- 40. BD ( 1) O 10- H 11 90.0 201.7 90.0 207.0 5.2 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) O 2 42. BD*( 1) C 1- H 17 1.47 0.97 0.034 12. LP ( 1) O 2 43. BD*( 1) C 1- H 18 0.87 0.97 0.026 12. LP ( 1) O 2 44. BD*( 1) C 1- H 19 0.87 0.97 0.026 12. LP ( 1) O 2 46. BD*( 1) C 3- C 4 0.69 0.97 0.023 12. LP ( 1) O 2 47. BD*( 1) C 3- O 16 6.24 1.13 0.075 12. LP ( 1) O 2 63. BD*( 1) O 10- H 11 15.03 0.96 0.107 12. LP ( 1) O 2 64. RY ( 1) C 1 1.05 1.40 0.034 12. LP ( 1) O 2 84. RY ( 1) C 3 0.88 1.36 0.031 12. LP ( 1) O 2 86. RY ( 3) C 3 0.91 2.60 0.044 13. LP ( 2) O 2 43. BD*( 1) C 1- H 18 4.64 0.78 0.054 13. LP ( 2) O 2 44. BD*( 1) C 1- H 19 4.64 0.78 0.054 13. LP ( 2) O 2 48. BD*( 2) C 3- O 16 42.33 0.35 0.108 13. LP ( 2) O 2 66. RY ( 3) C 1 1.22 2.12 0.045 13. LP ( 2) O 2 87. RY ( 4) C 3 1.24 2.43 0.049 13. LP ( 2) O 2 88. RY ( 5) C 3 0.76 2.10 0.036 14. LP ( 1) O 10 50. BD*( 1) C 4- C 9 7.49 1.03 0.079 14. LP ( 1) O 10 60. BD*( 1) C 8- C 9 0.87 1.05 0.027 14. LP ( 1) O 10 144. RY ( 1) C 9 2.82 1.44 0.057 14. LP ( 1) O 10 147. RY ( 4) C 9 0.62 2.59 0.036 15. LP ( 2) O 10 51. BD*( 2) C 4- C 9 41.29 0.33 0.104 15. LP ( 2) O 10 146. RY ( 3) C 9 2.03 2.22 0.060 15. LP ( 2) O 10 150. RY ( 7) C 9 0.75 1.08 0.025 16. LP ( 1) O 16 45. BD*( 1) O 2- C 3 0.76 0.88 0.023 16. LP ( 1) O 16 46. BD*( 1) C 3- C 4 2.34 0.99 0.043 16. LP ( 1) O 16 84. RY ( 1) C 3 11.06 1.38 0.110 16. LP ( 1) O 16 90. RY ( 7) C 3 0.58 3.23 0.039 17. LP ( 2) O 16 42. BD*( 1) C 1- H 17 0.86 0.70 0.022 17. LP ( 2) O 16 45. BD*( 1) O 2- C 3 37.80 0.59 0.134 17. LP ( 2) O 16 46. BD*( 1) C 3- C 4 18.39 0.70 0.101 17. LP ( 2) O 16 54. BD*( 1) C 5- H 15 0.51 0.74 0.017 17. LP ( 2) O 16 85. RY ( 2) C 3 1.93 1.67 0.051 17. LP ( 2) O 16 86. RY ( 3) C 3 2.53 2.33 0.069 18. BD ( 1) C 1- O 2 46. BD*( 1) C 3- C 4 2.41 1.18 0.048 18. BD ( 1) C 1- O 2 84. RY ( 1) C 3 0.75 1.57 0.031 18. BD ( 1) C 1- O 2 90. RY ( 7) C 3 0.51 3.42 0.037 19. BD ( 1) C 1- H 17 45. BD*( 1) O 2- C 3 2.56 0.85 0.042 19. BD ( 1) C 1- H 17 74. RY ( 1) O 2 0.66 1.93 0.032 20. BD ( 1) C 1- H 18 75. RY ( 2) O 2 0.53 1.55 0.026 21. BD ( 1) C 1- H 19 75. RY ( 2) O 2 0.53 1.55 0.026 22. BD ( 1) O 2- C 3 42. BD*( 1) C 1- H 17 0.65 1.26 0.026 22. BD ( 1) O 2- C 3 49. BD*( 1) C 4- C 5 1.36 1.37 0.039 22. BD ( 1) O 2- C 3 65. RY ( 2) C 1 0.80 1.45 0.031 22. BD ( 1) O 2- C 3 94. RY ( 1) C 4 0.77 2.01 0.035 23. BD ( 1) C 3- C 4 41. BD*( 1) C 1- O 2 2.84 0.85 0.044 23. BD ( 1) C 3- C 4 47. BD*( 1) C 3- O 16 0.61 1.20 0.024 23. BD ( 1) C 3- C 4 49. BD*( 1) C 4- C 5 1.29 1.16 0.035 23. BD ( 1) C 3- C 4 50. BD*( 1) C 4- C 9 1.50 1.14 0.037 23. BD ( 1) C 3- C 4 52. BD*( 1) C 5- C 6 2.06 1.20 0.044 23. BD ( 1) C 3- C 4 60. BD*( 1) C 8- C 9 1.64 1.15 0.039 23. BD ( 1) C 3- C 4 104. RY ( 1) C 5 1.55 1.85 0.048 23. BD ( 1) C 3- C 4 145. RY ( 2) C 9 0.88 1.75 0.035 23. BD ( 1) C 3- C 4 169. RY ( 1) O 16 0.87 1.92 0.036 24. BD ( 1) C 3- O 16 46. BD*( 1) C 3- C 4 1.37 1.36 0.039 24. BD ( 1) C 3- O 16 50. BD*( 1) C 4- C 9 0.95 1.46 0.033 24. BD ( 1) C 3- O 16 94. RY ( 1) C 4 0.63 2.12 0.033 25. BD ( 2) C 3- O 16 48. BD*( 2) C 3- O 16 0.93 0.39 0.017 25. BD ( 2) C 3- O 16 51. BD*( 2) C 4- C 9 4.79 0.40 0.039 26. BD ( 1) C 4- C 5 45. BD*( 1) O 2- C 3 2.35 0.92 0.041 26. BD ( 1) C 4- C 5 46. BD*( 1) C 3- C 4 1.64 1.02 0.037 26. BD ( 1) C 4- C 5 50. BD*( 1) C 4- C 9 2.86 1.12 0.050 26. BD ( 1) C 4- C 5 52. BD*( 1) C 5- C 6 1.77 1.18 0.041 26. BD ( 1) C 4- C 5 54. BD*( 1) C 5- H 15 0.99 1.07 0.029 26. BD ( 1) C 4- C 5 56. BD*( 1) C 6- H 14 1.93 1.06 0.040 26. BD ( 1) C 4- C 5 62. BD*( 1) C 9- O 10 3.66 0.96 0.053 26. BD ( 1) C 4- C 5 84. RY ( 1) C 3 1.08 1.41 0.035 26. BD ( 1) C 4- C 5 114. RY ( 1) C 6 1.13 1.84 0.041 26. BD ( 1) C 4- C 5 115. RY ( 2) C 6 0.84 1.30 0.029 26. BD ( 1) C 4- C 5 145. RY ( 2) C 9 0.83 1.73 0.034 27. BD ( 1) C 4- C 9 46. BD*( 1) C 3- C 4 1.48 1.05 0.035 27. BD ( 1) C 4- C 9 47. BD*( 1) C 3- O 16 1.66 1.21 0.040 27. BD ( 1) C 4- C 9 49. BD*( 1) C 4- C 5 2.64 1.17 0.050 27. BD ( 1) C 4- C 9 54. BD*( 1) C 5- H 15 1.48 1.09 0.036 27. BD ( 1) C 4- C 9 60. BD*( 1) C 8- C 9 2.08 1.16 0.044 27. BD ( 1) C 4- C 9 61. BD*( 1) C 8- H 12 1.49 1.08 0.036 27. BD ( 1) C 4- C 9 104. RY ( 1) C 5 0.87 1.86 0.036 27. BD ( 1) C 4- C 9 134. RY ( 1) C 8 1.39 1.81 0.045 28. BD ( 2) C 4- C 9 48. BD*( 2) C 3- O 16 27.42 0.26 0.075 28. BD ( 2) C 4- C 9 51. BD*( 2) C 4- C 9 2.34 0.28 0.023 28. BD ( 2) C 4- C 9 53. BD*( 2) C 5- C 6 23.18 0.30 0.074 28. BD ( 2) C 4- C 9 58. BD*( 2) C 7- C 8 14.56 0.29 0.058 28. BD ( 2) C 4- C 9 88. RY ( 5) C 3 0.86 2.02 0.037 28. BD ( 2) C 4- C 9 96. RY ( 3) C 4 0.58 1.26 0.024 28. BD ( 2) C 4- C 9 106. RY ( 3) C 5 1.27 1.87 0.044 28. BD ( 2) C 4- C 9 136. RY ( 3) C 8 1.38 0.89 0.031 28. BD ( 2) C 4- C 9 154. RY ( 1) O 10 1.12 1.27 0.034 29. BD ( 1) C 5- C 6 46. BD*( 1) C 3- C 4 2.21 1.03 0.043 29. BD ( 1) C 5- C 6 49. BD*( 1) C 4- C 5 1.90 1.15 0.042 29. BD ( 1) C 5- C 6 54. BD*( 1) C 5- H 15 1.33 1.07 0.034 29. BD ( 1) C 5- C 6 55. BD*( 1) C 6- C 7 1.72 1.16 0.040 29. BD ( 1) C 5- C 6 56. BD*( 1) C 6- H 14 1.21 1.06 0.032 29. BD ( 1) C 5- C 6 59. BD*( 1) C 7- H 13 1.92 1.06 0.040 29. BD ( 1) C 5- C 6 95. RY ( 2) C 4 2.24 2.03 0.060 29. BD ( 1) C 5- C 6 124. RY ( 1) C 7 0.96 1.86 0.038 29. BD ( 1) C 5- C 6 125. RY ( 2) C 7 0.81 1.30 0.029 30. BD ( 2) C 5- C 6 51. BD*( 2) C 4- C 9 16.09 0.27 0.059 30. BD ( 2) C 5- C 6 58. BD*( 2) C 7- C 8 23.00 0.28 0.072 30. BD ( 2) C 5- C 6 96. RY ( 3) C 4 1.04 1.25 0.032 30. BD ( 2) C 5- C 6 116. RY ( 3) C 6 0.52 1.08 0.021 30. BD ( 2) C 5- C 6 126. RY ( 3) C 7 0.68 2.17 0.034 30. BD ( 2) C 5- C 6 127. RY ( 4) C 7 1.15 0.99 0.030 31. BD ( 1) C 5- H 15 49. BD*( 1) C 4- C 5 0.53 1.04 0.021 31. BD ( 1) C 5- H 15 50. BD*( 1) C 4- C 9 3.87 1.02 0.056 31. BD ( 1) C 5- H 15 52. BD*( 1) C 5- C 6 0.66 1.08 0.024 31. BD ( 1) C 5- H 15 55. BD*( 1) C 6- C 7 3.18 1.05 0.052 31. BD ( 1) C 5- H 15 95. RY ( 2) C 4 0.81 1.92 0.035 31. BD ( 1) C 5- H 15 114. RY ( 1) C 6 0.80 1.73 0.033 32. BD ( 1) C 6- C 7 52. BD*( 1) C 5- C 6 1.69 1.18 0.040 32. BD ( 1) C 6- C 7 54. BD*( 1) C 5- H 15 2.09 1.06 0.042 32. BD ( 1) C 6- C 7 56. BD*( 1) C 6- H 14 1.08 1.06 0.030 32. BD ( 1) C 6- C 7 57. BD*( 1) C 7- C 8 1.67 1.17 0.040 32. BD ( 1) C 6- C 7 59. BD*( 1) C 7- H 13 1.01 1.05 0.029 32. BD ( 1) C 6- C 7 61. BD*( 1) C 8- H 12 2.06 1.06 0.042 32. BD ( 1) C 6- C 7 104. RY ( 1) C 5 0.67 1.83 0.031 32. BD ( 1) C 6- C 7 105. RY ( 2) C 5 1.36 1.40 0.039 32. BD ( 1) C 6- C 7 134. RY ( 1) C 8 0.54 1.79 0.028 32. BD ( 1) C 6- C 7 135. RY ( 2) C 8 1.47 1.39 0.040 33. BD ( 1) C 6- H 14 49. BD*( 1) C 4- C 5 3.36 1.04 0.053 33. BD ( 1) C 6- H 14 52. BD*( 1) C 5- C 6 0.68 1.08 0.024 33. BD ( 1) C 6- H 14 57. BD*( 1) C 7- C 8 2.93 1.08 0.050 33. BD ( 1) C 6- H 14 104. RY ( 1) C 5 0.59 1.73 0.028 33. BD ( 1) C 6- H 14 124. RY ( 1) C 7 0.71 1.76 0.032 34. BD ( 1) C 7- C 8 55. BD*( 1) C 6- C 7 1.73 1.16 0.040 34. BD ( 1) C 7- C 8 56. BD*( 1) C 6- H 14 1.86 1.07 0.040 34. BD ( 1) C 7- C 8 59. BD*( 1) C 7- H 13 1.04 1.06 0.030 34. BD ( 1) C 7- C 8 60. BD*( 1) C 8- C 9 1.59 1.15 0.038 34. BD ( 1) C 7- C 8 61. BD*( 1) C 8- H 12 1.41 1.06 0.035 34. BD ( 1) C 7- C 8 62. BD*( 1) C 9- O 10 2.67 0.97 0.045 34. BD ( 1) C 7- C 8 114. RY ( 1) C 6 1.07 1.85 0.040 34. BD ( 1) C 7- C 8 115. RY ( 2) C 6 0.72 1.31 0.027 34. BD ( 1) C 7- C 8 144. RY ( 1) C 9 1.41 1.54 0.042 35. BD ( 2) C 7- C 8 51. BD*( 2) C 4- C 9 25.64 0.27 0.074 35. BD ( 2) C 7- C 8 53. BD*( 2) C 5- C 6 15.54 0.29 0.060 35. BD ( 2) C 7- C 8 116. RY ( 3) C 6 1.75 1.09 0.039 35. BD ( 2) C 7- C 8 148. RY ( 5) C 9 0.56 2.11 0.031 35. BD ( 2) C 7- C 8 150. RY ( 7) C 9 0.73 1.02 0.024 36. BD ( 1) C 7- H 13 52. BD*( 1) C 5- C 6 2.93 1.09 0.050 36. BD ( 1) C 7- H 13 57. BD*( 1) C 7- C 8 0.56 1.08 0.022 36. BD ( 1) C 7- H 13 60. BD*( 1) C 8- C 9 3.47 1.04 0.054 36. BD ( 1) C 7- H 13 114. RY ( 1) C 6 0.80 1.74 0.033 36. BD ( 1) C 7- H 13 134. RY ( 1) C 8 0.57 1.69 0.028 37. BD ( 1) C 8- C 9 46. BD*( 1) C 3- C 4 3.05 1.04 0.050 37. BD ( 1) C 8- C 9 50. BD*( 1) C 4- C 9 2.28 1.14 0.045 37. BD ( 1) C 8- C 9 57. BD*( 1) C 7- C 8 1.64 1.19 0.039 37. BD ( 1) C 8- C 9 59. BD*( 1) C 7- H 13 1.87 1.07 0.040 37. BD ( 1) C 8- C 9 61. BD*( 1) C 8- H 12 0.98 1.07 0.029 37. BD ( 1) C 8- C 9 63. BD*( 1) O 10- H 11 1.73 1.03 0.038 37. BD ( 1) C 8- C 9 94. RY ( 1) C 4 1.74 1.80 0.050 37. BD ( 1) C 8- C 9 124. RY ( 1) C 7 1.13 1.87 0.041 37. BD ( 1) C 8- C 9 125. RY ( 2) C 7 0.76 1.32 0.028 37. BD ( 1) C 8- C 9 155. RY ( 2) O 10 0.55 1.84 0.028 38. BD ( 1) C 8- H 12 50. BD*( 1) C 4- C 9 3.78 1.02 0.055 38. BD ( 1) C 8- H 12 55. BD*( 1) C 6- C 7 3.17 1.05 0.052 38. BD ( 1) C 8- H 12 57. BD*( 1) C 7- C 8 0.72 1.08 0.025 38. BD ( 1) C 8- H 12 62. BD*( 1) C 9- O 10 1.37 0.86 0.031 38. BD ( 1) C 8- H 12 124. RY ( 1) C 7 0.81 1.76 0.034 38. BD ( 1) C 8- H 12 144. RY ( 1) C 9 0.53 1.43 0.025 39. BD ( 1) C 9- O 10 49. BD*( 1) C 4- C 5 1.14 1.36 0.035 39. BD ( 1) C 9- O 10 57. BD*( 1) C 7- C 8 1.25 1.40 0.037 39. BD ( 1) C 9- O 10 134. RY ( 1) C 8 0.56 2.01 0.030 40. BD ( 1) O 10- H 11 60. BD*( 1) C 8- C 9 4.70 1.25 0.068 40. BD ( 1) O 10- H 11 144. RY ( 1) C 9 0.88 1.64 0.034 40. BD ( 1) O 10- H 11 145. RY ( 2) C 9 1.01 1.84 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8O3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.25318 2. CR ( 1) O 2 2.00000 -19.21111 3. CR ( 1) C 3 2.00000 -10.32525 4. CR ( 1) C 4 2.00000 -10.20595 5. CR ( 1) C 5 2.00000 -10.19844 6. CR ( 1) C 6 2.00000 -10.18882 7. CR ( 1) C 7 2.00000 -10.20194 8. CR ( 1) C 8 2.00000 -10.19004 9. CR ( 1) C 9 2.00000 -10.26417 10. CR ( 1) O 10 2.00000 -19.17509 11. CR ( 1) O 16 2.00000 -19.14166 12. LP ( 1) O 2 1.94002 -0.52804 63(r),47(v),42(v),64(v) 86(v),84(v),43(v),44(v) 46(v) 13. LP ( 2) O 2 1.82356 -0.34128 48(v),43(v),44(v),87(v) 66(v),88(v) 14. LP ( 1) O 10 1.97519 -0.49634 50(v),144(v),60(v),147(v) 15. LP ( 2) O 10 1.83643 -0.31036 51(v),146(v),150(v) 16. LP ( 1) O 16 1.97700 -0.55160 84(v),46(v),45(v),90(v) 17. LP ( 2) O 16 1.83350 -0.26016 45(v),46(v),86(v),85(v) 42(r),54(r) 18. BD ( 1) C 1- O 2 1.99206 -0.74142 46(v),84(v),90(v) 19. BD ( 1) C 1- H 17 1.99191 -0.51429 45(v),74(v) 20. BD ( 1) C 1- H 18 1.99570 -0.51063 75(v) 21. BD ( 1) C 1- H 19 1.99570 -0.51063 75(v) 22. BD ( 1) O 2- C 3 1.99281 -0.81152 49(v),65(v),94(v),42(v) 23. BD ( 1) C 3- C 4 1.97530 -0.60087 41(v),52(v),60(v),104(v) 50(g),49(g),145(v),169(v) 47(g) 24. BD ( 1) C 3- O 16 1.99640 -0.92108 46(g),50(v),94(v) 25. BD ( 2) C 3- O 16 1.98576 -0.38260 51(v),48(g) 26. BD ( 1) C 4- C 5 1.96934 -0.58302 62(v),50(g),45(v),56(v) 52(g),46(g),114(v),84(v) 54(g),115(v),145(v) 27. BD ( 1) C 4- C 9 1.97840 -0.60932 49(g),60(g),47(v),61(v) 46(g),54(v),134(v),104(v) 28. BD ( 2) C 4- C 9 1.62590 -0.25508 48(v),53(v),58(v),51(g) 136(v),106(v),154(v),88(v) 96(g) 29. BD ( 1) C 5- C 6 1.98037 -0.58866 95(v),46(v),59(v),49(g) 55(g),54(g),56(g),124(v) 125(v) 30. BD ( 2) C 5- C 6 1.69189 -0.24705 58(v),51(v),127(v),96(v) 126(v),116(g) 31. BD ( 1) C 5- H 15 1.98049 -0.48108 50(v),55(v),95(v),114(v) 52(g),49(g) 32. BD ( 1) C 6- C 7 1.98113 -0.58226 54(v),61(v),52(g),57(g) 135(v),105(v),56(g),59(g) 104(v),134(v) 33. BD ( 1) C 6- H 14 1.98319 -0.48391 49(v),57(v),124(v),52(g) 104(v) 34. BD ( 1) C 7- C 8 1.97914 -0.59203 62(v),56(v),55(g),60(g) 61(g),144(v),114(v),59(g) 115(v) 35. BD ( 2) C 7- C 8 1.69978 -0.25020 51(v),53(v),116(v),150(v) 148(v) 36. BD ( 1) C 7- H 13 1.98316 -0.48917 60(v),52(v),114(v),134(v) 57(g) 37. BD ( 1) C 8- C 9 1.97666 -0.59882 46(v),50(g),59(v),94(v) 63(v),57(g),124(v),61(g) 125(v),155(v) 38. BD ( 1) C 8- H 12 1.97985 -0.48317 50(v),55(v),62(v),124(v) 57(g),144(v) 39. BD ( 1) C 9- O 10 1.99473 -0.80456 57(v),49(v),134(v) 40. BD ( 1) O 10- H 11 1.98746 -0.69333 60(v),145(v),144(v) ------ non-Lewis ---------------------------------- 41. BD*( 1) C 1- O 2 0.01702 0.24926 42. BD*( 1) C 1- H 17 0.00733 0.44373 43. BD*( 1) C 1- H 18 0.01340 0.44072 44. BD*( 1) C 1- H 19 0.01340 0.44072 45. BD*( 1) O 2- C 3 0.11473 0.33240 46. BD*( 1) C 3- C 4 0.06190 0.43782 47. BD*( 1) C 3- O 16 0.01541 0.60029 48. BD*( 2) C 3- O 16 0.26852 0.00558 49. BD*( 1) C 4- C 5 0.01876 0.55844 50. BD*( 1) C 4- C 9 0.03644 0.53739 51. BD*( 2) C 4- C 9 0.43863 0.02075 52. BD*( 1) C 5- C 6 0.01356 0.59974 53. BD*( 2) C 5- C 6 0.28962 0.04020 54. BD*( 1) C 5- H 15 0.01445 0.48211 55. BD*( 1) C 6- C 7 0.01548 0.56991 56. BD*( 1) C 6- H 14 0.01236 0.47328 57. BD*( 1) C 7- C 8 0.01279 0.59218 58. BD*( 2) C 7- C 8 0.30447 0.03624 59. BD*( 1) C 7- H 13 0.01213 0.46854 60. BD*( 1) C 8- C 9 0.02330 0.55372 61. BD*( 1) C 8- H 12 0.01189 0.47279 62. BD*( 1) C 9- O 10 0.01997 0.37518 63. BD*( 1) O 10- H 11 0.03785 0.43271 64. RY ( 1) C 1 0.00319 0.87249 65. RY ( 2) C 1 0.00141 0.64158 66. RY ( 3) C 1 0.00111 1.77808 67. RY ( 4) C 1 0.00047 1.90854 68. RY ( 5) C 1 0.00015 1.60713 69. RY ( 6) C 1 0.00010 0.80209 70. RY ( 7) C 1 0.00001 2.94678 71. RY ( 8) C 1 0.00000 1.89120 72. RY ( 9) C 1 0.00000 1.58656 73. RY (10) C 1 0.00000 3.23335 74. RY ( 1) O 2 0.00166 1.41245 75. RY ( 2) O 2 0.00157 1.03957 76. RY ( 3) O 2 0.00061 2.02874 77. RY ( 4) O 2 0.00031 1.91046 78. RY ( 5) O 2 0.00015 2.00984 79. RY ( 6) O 2 0.00014 1.91104 80. RY ( 7) O 2 0.00006 2.13186 81. RY ( 8) O 2 0.00002 3.09188 82. RY ( 9) O 2 0.00001 1.83208 83. RY (10) O 2 0.00001 2.87121 84. RY ( 1) C 3 0.01946 0.82740 85. RY ( 2) C 3 0.00772 1.40733 86. RY ( 3) C 3 0.00344 2.07400 87. RY ( 4) C 3 0.00321 2.08769 88. RY ( 5) C 3 0.00115 1.76361 89. RY ( 6) C 3 0.00085 2.28076 90. RY ( 7) C 3 0.00052 2.68130 91. RY ( 8) C 3 0.00029 0.78602 92. RY ( 9) C 3 0.00025 2.25733 93. RY (10) C 3 0.00001 2.31595 94. RY ( 1) C 4 0.00519 1.19671 95. RY ( 2) C 4 0.00406 1.44359 96. RY ( 3) C 4 0.00083 1.00198 97. RY ( 4) C 4 0.00069 1.28958 98. RY ( 5) C 4 0.00058 1.66584 99. RY ( 6) C 4 0.00022 1.85431 100. RY ( 7) C 4 0.00016 2.46678 101. RY ( 8) C 4 0.00009 3.31938 102. RY ( 9) C 4 0.00005 2.97235 103. RY (10) C 4 0.00000 2.42477 104. RY ( 1) C 5 0.00511 1.24776 105. RY ( 2) C 5 0.00262 0.81719 106. RY ( 3) C 5 0.00087 1.61655 107. RY ( 4) C 5 0.00038 1.00765 108. RY ( 5) C 5 0.00021 1.19080 109. RY ( 6) C 5 0.00010 2.32266 110. RY ( 7) C 5 0.00003 3.55618 111. RY ( 8) C 5 0.00003 2.75912 112. RY ( 9) C 5 0.00001 1.74010 113. RY (10) C 5 0.00000 2.36331 114. RY ( 1) C 6 0.00463 1.25355 115. RY ( 2) C 6 0.00208 0.72026 116. RY ( 3) C 6 0.00062 0.83791 117. RY ( 4) C 6 0.00050 1.80228 118. RY ( 5) C 6 0.00011 2.36727 119. RY ( 6) C 6 0.00009 1.31743 120. RY ( 7) C 6 0.00004 3.82146 121. RY ( 8) C 6 0.00000 2.23090 122. RY ( 9) C 6 0.00000 1.73248 123. RY (10) C 6 0.00000 2.38239 124. RY ( 1) C 7 0.00448 1.27335 125. RY ( 2) C 7 0.00208 0.71624 126. RY ( 3) C 7 0.00081 1.92315 127. RY ( 4) C 7 0.00029 0.74098 128. RY ( 5) C 7 0.00012 2.12468 129. RY ( 6) C 7 0.00011 1.45534 130. RY ( 7) C 7 0.00004 3.92795 131. RY ( 8) C 7 0.00001 2.15009 132. RY ( 9) C 7 0.00000 1.68776 133. RY (10) C 7 0.00000 2.40160 134. RY ( 1) C 8 0.00474 1.20322 135. RY ( 2) C 8 0.00263 0.81106 136. RY ( 3) C 8 0.00063 0.63763 137. RY ( 4) C 8 0.00048 1.94195 138. RY ( 5) C 8 0.00025 1.14848 139. RY ( 6) C 8 0.00010 2.32099 140. RY ( 7) C 8 0.00004 4.07194 141. RY ( 8) C 8 0.00003 1.78449 142. RY ( 9) C 8 0.00001 2.21482 143. RY (10) C 8 0.00000 2.37325 144. RY ( 1) C 9 0.00677 0.94619 145. RY ( 2) C 9 0.00307 1.14660 146. RY ( 3) C 9 0.00226 1.90905 147. RY ( 4) C 9 0.00135 2.09727 148. RY ( 5) C 9 0.00082 1.86302 149. RY ( 6) C 9 0.00044 2.09675 150. RY ( 7) C 9 0.00020 0.77392 151. RY ( 8) C 9 0.00013 2.25600 152. RY ( 9) C 9 0.00006 3.51973 153. RY (10) C 9 0.00000 2.35759 154. RY ( 1) O 10 0.00129 1.01464 155. RY ( 2) O 10 0.00121 1.24542 156. RY ( 3) O 10 0.00014 2.03979 157. RY ( 4) O 10 0.00008 1.31956 158. RY ( 5) O 10 0.00002 1.74318 159. RY ( 6) O 10 0.00002 2.81381 160. RY ( 7) O 10 0.00002 2.38244 161. RY ( 8) O 10 0.00001 3.07499 162. RY ( 9) O 10 0.00000 1.88410 163. RY (10) O 10 0.00000 2.37692 164. RY ( 1) H 11 0.00255 0.70975 165. RY ( 1) H 12 0.00109 0.59370 166. RY ( 1) H 13 0.00077 0.57934 167. RY ( 1) H 14 0.00070 0.58172 168. RY ( 1) H 15 0.00137 0.61922 169. RY ( 1) O 16 0.00124 1.31956 170. RY ( 2) O 16 0.00064 1.02094 171. RY ( 3) O 16 0.00010 1.01259 172. RY ( 4) O 16 0.00008 2.27864 173. RY ( 5) O 16 0.00005 2.32624 174. RY ( 6) O 16 0.00004 3.18954 175. RY ( 7) O 16 0.00003 1.81706 176. RY ( 8) O 16 0.00000 2.24565 177. RY ( 9) O 16 0.00000 2.62908 178. RY (10) O 16 0.00000 2.00428 179. RY ( 1) H 17 0.00056 0.59749 180. RY ( 1) H 18 0.00132 0.62811 181. RY ( 1) H 19 0.00132 0.62811 ------------------------------- Total Lewis 78.10279 ( 97.6285%) Valence non-Lewis 1.77343 ( 2.2168%) Rydberg non-Lewis 0.12378 ( 0.1547%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 10 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 3 4 D 3 16 S 4 5 D 4 9 D 5 6 S 5 15 S 6 7 S 6 14 D 7 8 S 7 13 S 8 9 S 8 12 S 9 10 S 10 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3429482 words of 99889135 available 77 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 29 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.4 above minimum (rhomin=1.89721) Initial loops searched 224 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 3.00 kcal/mol for reference 3 Reference 1: rho*=1.89721, f(w)=0.96452 converged after 134 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=2.04435, f(w)=0.96792 converged after 146 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.23083, f(w)=0.94040 converged after 115 iterations low weight, neglected in multi-reference treatment Multi-ref( 2): D(W)=0.04066, F(W)=0.20915 converged after 214 iterations 1 reference structure has low weight (<35.0% of 11.4%); discarded Delocalization list threshold set to 1.27 kcal/mol for reference 4 Delocalization list threshold set to 1.10 kcal/mol for reference 5 Delocalization list threshold set to 2.07 kcal/mol for reference 6 Delocalization list threshold set to 3.42 kcal/mol for reference 7 Reference 4: rho*=2.52356, f(w)=0.80742 converged after 107 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.49203, f(w)=0.89933 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=2.26931, f(w)=0.93392 converged after 109 iterations low weight, neglected in multi-reference treatment Reference 7: rho*=2.43352, f(w)=0.89997 converged after 107 iterations low weight, neglected in multi-reference treatment 4 reference structures have low weight (<35.0% of 11.4%); discarded Delocalization list threshold set to 3.00 kcal/mol for reference 3 Reference 3: rho*=2.23083, f(w)=0.94040 converged after 115 iterations low weight, neglected in multi-reference treatment 1 reference structure has low weight (<35.0% of 11.4%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.52484 1.89721 0.06997 0.96452 0.97901 0.97901 2 0.47516 2.04435 0.07740 0.96792 0.98102 0.98102 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 2 0 4. C 0 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 0 0 1 0 0 6. C 0 0 0 0 2 0 1 0 0 0 0 0 0 1 0 0 0 7. C 0 0 0 0 0 1 0 2 0 0 0 0 1 0 0 0 0 8. C 0 0 0 0 0 0 2 0 1 0 0 1 0 0 0 0 0 9. C 0 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 10. O 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 16. O 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 2 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. O 0 0 3. C 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. C 0 0 8. C 0 0 9. C 0 0 10. O 0 0 11. H 0 0 12. H 0 0 13. H 0 0 14. H 0 0 15. H 0 0 16. O 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 18.82 2* 16.27 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9 3 (2) 5.04 ( C 4- C 9), C 9- O 10, C 4, ( O 10) 4 4.93 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6 5 4.81 ( C 4- C 9), ( C 7- C 8), C 8- C 9, C 4 6 (2) 4.41 O 2- C 3, ( C 3- O 16), ( O 2), O 16 7 4.02 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 9- O 10, C 8, ( O 10) 8 (2) 3.98 O 2- C 3, ( C 3- O 16), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 2), O 16 9 3.30 C 3- C 4, ( C 3- O 16), ( C 4- C 9), O 16 10 3.14 ( O 2- C 3), C 3- O 16, O 2, ( O 16) 11 2.93 C 3- C 4, ( C 3- O 16), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 16 12 2.84 ( O 2- C 3), C 3- O 16, C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 2, ( O 16) 13 2.60 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 14 2.54 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 15 (2) 1.68 ( C 3- C 4), C 3- O 16, C 4, ( O 16) 16 (2) 1.53 ( C 3- C 4), C 3- O 16, C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 4, ( O 16) 17 0.94 ( C 4- C 9), ( C 7- C 8), C 8- C 9, C 7 18 0.54 C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 9- O 10, C 4, ( O 10) 19 0.52 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 1 20 0.50 O 2- H 11, ( O 10- H 11), ( O 2), O 10 21 0.47 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 1 22 0.45 O 2- H 11, C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 10- H 11), ( O 2), O 10 23 0.38 O 2- O 10, ( O 10- H 11), ( O 2), H 11 24 0.37 C 1- O 2, ( C 1- H 18), ( O 2), H 18 25 0.37 C 1- O 2, ( C 1- H 19), ( O 2), H 19 26 0.34 O 2- O 10, C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 10- H 11), ( O 2), H 11 27 0.34 C 1- O 2, ( C 1- H 18), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 2), H 18 28 0.34 C 1- O 2, ( C 1- H 19), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 2), H 19 29 0.28 C 3- C 4, ( C 3- O 16), ( C 4- C 9), C 9 30 0.28 C 8- C 9, ( C 8- H 12), ( C 9- O 10), O 10 31 0.28 C 7- C 8, ( C 7- H 13), ( C 8- C 9), C 9 32 0.27 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- H 13), C 9 33 0.25 ( C 8- C 9), C 9- O 10, ( O 10- H 11), C 8 34 0.25 C 4- C 5, ( C 4- C 9), ( C 5- H 15), C 9 35 0.25 C 1- O 2, ( C 1- H 17), ( O 2), H 17 36 0.25 C 3- C 4, ( C 3- O 16), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 5 37 0.25 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 9 38 0.25 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- H 12), ( C 9- O 10), O 10 39 0.25 ( C 4- C 5), C 4- C 9, ( C 9- O 10), O 10 40 0.24 ( C 4- C 5), ( C 5- C 6), C 5, C 6 41 0.24 C 4- C 5, C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), ( C 5- H 15), C 6- C 7, ( C 7- C 8), C 8- C 9, C 9 42 0.23 ( C 4- C 5), C 5- C 6, ( C 6- H 14), C 4 43 0.23 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- O 10), O 10 44 0.23 C 1- O 2, ( C 1- H 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 2), H 17 45 0.23 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 9- O 10, ( O 10- H 11), C 8 46 0.23 ( C 4- C 9), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 5, C 6 47 0.21 C 5- C 6, ( C 5- H 15), ( C 6- C 7), C 7 48 0.21 ( C 4- C 9), C 6- C 7, ( C 6- H 14), ( C 7- C 8), C 8- C 9, C 4 49 0.20 ( C 4- C 5), C 5- C 6, ( C 6- H 14), H 14 50 0.19 ( C 8- C 9), C 9- O 10, ( O 10- H 11), H 11 51 0.18 C 4- C 5, ( C 4- C 9), ( C 5- H 15), ( C 7- C 8), C 8- C 9, C 7 52 0.18 ( C 4- C 9), C 6- C 7, ( C 6- H 14), ( C 7- C 8), C 8- C 9, H 14 53 0.17 ( C 7- C 8), ( C 8- C 9), C 7, C 8 54 0.17 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 9- O 10, ( O 10- H 11), H 11 55 0.16 ( C 5- C 6), ( C 5- H 15), C 5, H 15 56 0.15 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7, C 8 57 0.15 C 4- C 5, ( C 4- C 9), ( C 5- H 15), H 15 58 0.15 ( C 6- C 7), C 7- C 8, ( C 8- H 12), C 6 59 0.14 C 6- C 7, ( C 6- H 14), ( C 7- C 8), C 8 60 0.14 C 4- C 5, C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), ( C 5- H 15), C 6- C 7, ( C 7- C 8), C 8- C 9, H 15 61 0.14 ( C 7- C 8), ( C 8- H 12), C 8, H 12 62 0.14 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 5- C 6), ( C 5- H 15), C 6- C 7, ( C 7- C 8), C 8- C 9, C 5, H 15 63 0.14 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 8- C 9, ( C 8- H 12), C 6 64 0.14 C 7- C 8, ( C 7- H 13), ( C 8- C 9), H 13 65 0.13 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 9, ( C 8- H 12), C 8, H 12 66 0.13 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 14), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8 67 0.13 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- H 13), H 13 68 0.12 ( C 4- C 9), C 8- C 9, ( C 8- H 12), H 12 69 0.12 C 5- C 6, ( C 5- H 15), ( C 6- C 7), H 15 70 0.11 C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- H 12), H 12 71 0.11 ( C 6- C 7), C 7- C 8, ( C 8- H 12), H 12 72 0.10 C 4- C 5, ( C 4- C 9), ( C 5- H 15), ( C 7- C 8), C 8- C 9, H 15 73-142 3.19 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0099 1.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.5981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0094 1.9403 1.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5981 --- 0.5705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4113 --- 0.4612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0318 0.0017 1.0258 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5705 --- 0.9221 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4612 --- 0.1037 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0258 0.1482 1.3982 0.0000 0.0000 0.0000 1.3934 c 0.0000 0.0000 0.9221 --- 1.2877 0.0000 0.0000 0.0000 1.2794 i 0.0000 0.0000 0.1037 --- 0.1104 0.0000 0.0000 0.0000 0.1140 5. C t 0.0000 0.0000 0.0000 1.3982 0.0451 1.5000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.2877 --- 1.3999 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1104 --- 0.1000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.5000 0.0619 1.4370 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3999 --- 1.3641 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1000 --- 0.0728 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4370 0.0230 1.4926 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3641 --- 1.4073 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0728 --- 0.0852 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4926 0.0830 1.3988 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4073 --- 1.3089 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0852 --- 0.0898 9. C t 0.0000 0.0000 0.0000 1.3934 0.0000 0.0000 0.0000 1.3988 0.0202 c 0.0000 0.0000 0.0000 1.2794 0.0000 0.0000 0.0000 1.3089 --- i 0.0000 0.0000 0.0000 0.1140 0.0000 0.0000 0.0000 0.0898 --- 10. O t 0.0000 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0920 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6687 i 0.0000 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4234 11. H t 0.0000 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9837 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7330 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2507 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9853 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7431 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2422 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9856 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7430 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2426 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.9830 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7217 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2613 0.0000 0.0000 0.0000 0.0000 16. O t 0.0000 0.0000 1.9396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.2072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.7324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9940 0.9929 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7686 0.7605 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2254 0.2324 2. O t 0.0072 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0071 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9396 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2072 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7324 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9830 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7217 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2613 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.9856 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7430 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2426 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7431 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2422 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. O t 1.9244 0.9750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.4454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.5296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9750 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4454 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5296 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0072 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0549 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 ---- ------ 1. C t 0.9929 c 0.7605 i 0.2324 2. O t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. C t 0.0000 c 0.0000 i 0.0000 10. O t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. H t 0.0000 c 0.0000 i 0.0000 14. H t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. O t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0071 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9892 2.8877 1.1015 2. O 2.0578 1.1689 0.8890 3. C 3.9972 2.6998 1.2974 4. C 3.8174 3.4892 0.3281 5. C 3.8811 3.4094 0.4717 6. C 3.9226 3.5070 0.4155 7. C 3.9149 3.5145 0.4003 8. C 3.8751 3.4493 0.4258 9. C 3.8842 3.2570 0.6271 10. O 2.0742 1.1141 0.9601 11. H 0.9844 0.4456 0.5388 12. H 0.9837 0.7330 0.2507 13. H 0.9853 0.7431 0.2422 14. H 0.9856 0.7430 0.2426 15. H 0.9830 0.7217 0.2613 16. O 1.9396 1.2072 0.7324 17. H 0.9940 0.7686 0.2254 18. H 0.9929 0.7605 0.2324 19. H 0.9929 0.7605 0.2324 $NRTSTR STR ! Wgt = 18.82% LONE 2 2 10 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 3 4 D 3 16 S 4 5 D 4 9 D 5 6 S 5 15 S 6 7 S 6 14 D 7 8 S 7 13 S 8 9 S 8 12 S 9 10 S 10 11 END END STR ! Wgt = 16.27% LONE 2 2 10 2 16 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 3 4 D 3 16 D 4 5 S 4 9 S 5 6 S 5 15 D 6 7 S 6 14 S 7 8 S 7 13 D 8 9 S 8 12 S 9 10 S 10 11 END END $END Maximum scratch memory used by NBO was 3579236 words Maximum scratch memory used by G09NBO was 183010 words Read Unf file /scratch/webmo-13362/104230/Gau-9508.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C8H8O3 NAtoms= 19 NBasis= 181 NBsUse= 181 ICharg= 0 Multip= 1 NE= 80 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 N= 19 0 0 0 0 Recovered energy= -535.351354197 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C8H8O3\BESSELMAN\12-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C8H8O3\\0,1\C\O,1,1.43964376\C,2,1.374420359,1,115.6593909\C,3,1.4802 56598,2,113.1493713,1,180.,0\C,4,1.409050681,3,116.1883075,2,180.,0\C, 5,1.385002056,4,121.5191752,3,180.,0\C,6,1.402510634,5,119.0831138,4,0 .,0\C,7,1.387097511,6,120.6787932,5,0.,0\C,4,1.417466507,5,118.858794, 6,0.,0\O,9,1.351552142,4,124.4712585,5,180.,0\H,10,0.977375167,9,108.2 234249,4,0.,0\H,8,1.085286736,9,117.7971659,4,180.,0\H,7,1.086942901,6 ,120.016355,5,180.,0\H,6,1.08548402,7,120.5660537,8,180.,0\H,5,1.08502 7181,6,121.1363395,7,180.,0\O,3,1.212822812,4,125.623974,5,0.,0\H,1,1. 090158931,2,105.519989,3,180.,0\H,1,1.092302505,2,110.2611716,3,-60.34 226222,0\H,1,1.092302505,2,110.2611716,3,60.34226222,0\\Version=EM64L- G09RevD.01\State=1-A'\HF=-535.3513542\RMSD=8.673e-09\Dipole=-0.3856271 ,0.,-0.2369657\Quadrupole=-3.4589268,-3.2719279,6.7308547,0.,6.575293, 0.\PG=CS [SG(C8H6O3),X(H2)]\\@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 6 minutes 26.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 12 16:06:46 2017.